News

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October 29, 2018 Volker off to Korea to give a plenary lecture at the ASIAN-21 workshop, held at KAIST, October 29-31, 2018.

October 8-23, 2018 Our research and recent paper on tunable layered hybrid organic-inorganic perovskites was featured in an article by Ken Kingery of Duke's Pratt School of Engineering and then successively on the NSF homepage (see this screenshot), DOE's Office of Science homepage, and HPCwire!

October 4, 2018 We're extremely happy that our paper on tunable layered hybrid organic-inorganic perovskites, led by Chi (Garnett) Liu, was published in PRL today: Chi Liu, William Huhn, Ke-Zhao Du, Alvaro Vazquez-Mayagoitia, David Dirkes, Wei You, Yosuke Kanai, David B. Mitzi, and Volker Blum
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
Physical Review Letters 121, 146401 (2018).
A preprint including full supplemental information can be found here: arXiv:1803.07230 [cond-mat.mtrl-sci] ... and there is lots of interesting supplemental data in there, take a look!

September 28-29, 2018 First "HybriD3 Theory Training Workshop" at Duke University, co-organized by our group and the group of Yosuke Kanai, UNC-CH. The workshop offered a two-day introduction, including afternoon hands-on training sessions at the computer, to current computational chemistry and computational materials science for students and early-career postdocs at various NC institutions. Great roster of morning lecturers from Duke, UNC, NCSU, and Wake Forest University! We had room for 60 students overall, 30 of which were able to participate in the hands-on sessions.

September 13, 2018 Lots of news updated below from a fast eventful science summer!

September 12, 2018 Accepted by PRL! Garnett's first-author paper: Chi Liu, William Huhn, Ke-Zhao Du, Alvaro Vazquez-Mayagoitia, David Dirkes, Wei You, Yosuke Kanai, David B. Mitzi, and Volker Blu, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites . A preprint version of this work is available on arXiV - full published version to be available soon.

August 28, 2018 Accepted paper with David Mitzi and group in Chemistry of Materials: Garrett C. Wessler, Tong Zhu, Jon-Paul Sun, Alexis Harrell, William P. Huhn, Volker Blum, and David B. Mitzi, Band gap tailoring and structure-composition relationship within the alloyed semiconductor Cu2BaGe1-xSnxSe4. DOI: 10.1021/acs.chemmater.8b03380. Multinary chalcogenide semiconductors looking promising for photovoltaic applications.

August 15-17, 2018 Successful ELSI conference and MolSSI workshop on new developments in large-scale electronic structure theory, organized by our ELSI team (led by VB) in Richmond, VA. Thanks, especially, to Will Huhn and other organizers. Slides available online at the conference web page.

August 13, 2018 New Duke MatSci Ph.D. student Xixi Qin joins our group! Welcome, Xixi! And the new Duke University Program in Materials Science (MatSci) is kicking off to a great start.

July 30 - August 10, 2018 Strong Duke presence, great lecturers and highly motivated students at co-organized Hands-On Workshop DFT and Beyond: Frontiers of Advanced Electronic Structure and Molecular Dynamics Methods, held at Peking University. Amazing organization by local organizers, especially Xinzheng Li, and also by Carsten Baldauf of Fritz-Haber-Institute in Berlin.

August 4-6, 2018 And while in Beijing, happy to have been invited to speak at the first BNLMS Symposium of Theoretical and Computational Chemistry, held right there!

July 25-27 2018 Volker is most happy to be part of the TYC 5th Energy Workshop: From Atoms to Applications in London. What a great workshop and what a great science environment in London. Impressive.

July 20-24 2018 Visit by international collaborator Angshuman Nag to our and David Mitzi's group, as well as the broader Materials Science community at Duke, as part of our Duke India Initiative project. They do excellent work - hopefully we can connect!

July 13-17 2018 Very happy to be invited to International Conference on Chemical Bonding - strong, focused workshop on the chemical underpinnings of materials science.

July 12, 2018 Proud to have been asked to give a 90-min lecture at the 2018 Many Electron Collaboration Summer School of the Simons Foundation in Port Jefferson, Long Island. Thank you so much to the organizers, especially Dominika Zgid and Garnet Chan.

July 9-11 2018 Lots of interesting science and development at the FHI-aims Users' and Developers' Workshop in Munich, Germany, co-organized by William Huhn (Duke), Mariana, Rossi (FHI Berlin), Harald Oberhofer (TU Munich), Xinguo Ren (USTC Hefei) and Volker. Strong Duke presence - see slides online!

June 29, 2018 We're part of the new Center for Hybrid Organic-Inorganic Semiconductors for Energy (CHOISE), a DoE-funded Energy Frontier Center on a core topic in our group! Amazing news!

May 1, 2018 Duke Chemistry graduate student Ruyi Song officially joins the group. Welcome, Ruyi!

April 30, 2018 Congratulations to Tomas Lazauskas in London who spearheaded a new paper on "Thermodynamically Accessible Titanium Clusters Ti<subN, N=2-32", just accepted in PCCP!

March 19, 2018 Quite proud that our paper on layered perovskites is now submitted and available on arXiV: Chi Liu, William Huhn, Ke-Zhao Du, Alvaro Vazquez-Mayagoitia, David Dirkes, Wei You, Yosuke Kanai, David B. Mitzi, and Volker Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, submitted for publication (2018). Preprint: arXiv:1803.07230 [cond-mat.mtrl-sci]

March 1, 2018 Dr. Rundong Zhao joins the group as a postdoctoral researcher. Welcome, Rundong!

January 5, 2018 Dr. Svenja Janke joins the group as a postdoctoral researcher and DFG fellow for two years. Welcome, Svenja!

December 5, 2017 Very happy to share the news that we are among the grantees of a Duke-India Initiative award to build stronger ties to our colleagues in India, particularly in the area of research on materials for sustainable energy and electronics. David Mitzi and VB will be visiting our colleagues Priya Mahadevan (S.N. Bose Centre, Kolkata) and Angshuman Nag (IISER Pune) and the upcoming Indian meeting on Perovskites soon!

September 14, 2017 Congratulations to Markus Sinstein and others - Markus' first-author paper on An efficient implicit solvation method for full potential DFT (by Markus Sinstein, Christoph Scheurer, Sebastian Matera, Volker Blum, Karsten Reuter and Harald Oberhofer) was accepted by the Journal of Chemical Theory and Computation today!

August 31, 2017 After a fast summer, several good news items in a row:

    • Xinyi Lin joined our group as a visiting student. Welcome, Xinyi!
    • Simon Erker from TU Graz joined our group for two months as a visiting student. Welcome, Simon!
    • A paper on new materials for thin-film PV led by Tong Zhu was accepted in Chemistry of Materials: Tong Zhu, William P. Huhn, Garrett C. Wessler, Donghyeop Shin, Bayrammurad Saparov, David B. Mitzi, and Volker Blum, I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin Film Photovoltaics
      Chemistry of Materials (2017). This is a very exciting class of materials and we are very much looking forward to more work in this area.
    • Our paper on benchmarking spin-orbit coupling, William P. Huhn, V. Blum, 103-Compound Band Structure Benchmark of Post-SCF Spin-Orbit Coupling Treatments in Density-Functional Theory, is now online as Phys. Rev. Materials 1, 033803 (2017).
    • Our paper on the ELSI infrastructure beyond the O(N3) bottleneck of Kohn-Sham DFT,
    • Victor Wen-zhe Yu, Fabiano Corsetti, Alberto Garcia, William P. Huhn, Mathias Jacquelin, Weile Jia, Björn Lange, Lin Lin, Jianfeng Lu, Wenhui Mi, Ali Seifitokaldani, Alvaro Vazquez-Mayagoitia, Chao Yang, Haizhao Yang, Volker Blum,

ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

    is now accepted by Computer Physics Communications (2017).

July 12, 2017 Excellent news - Will's paper on band structure benchmark and spin-orbit coupling was accepted by Phys. Rev. Materials! Preprint version: William P. Huhn, V. Blum, 103-Compound Band Structure Benchmark of Post-SCF Spin-Orbit Coupling Treatments in Density-Functional Theory, arXiv:1705.01804 [cond-mat.mtrl-sci ] . Look for the real thing soon!

June 28, 2017 Happy to be part of a paper led by Suzanne Wallace in Aron Walsh's group on the minerals enargite, stephanite and bournonite as potential PV absorbers: Suzanne Kim Wallace, Katrine Svane, William P. Huhn, Tong Zhu, David B. Mitzi, Volker Blum and Aron Walsh, Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite, Sustainable Energy & Fuels, accepted (2017), DOI: 10.1039/C7SE00277G .

June 08, 2017 Congratulations to Zijian Zhou, Thomas Theis and coauthors on a new publication that was accepted by J. Phys. Chem. Letters today, and of which we are a part: Zijian Zhou, Jin Yu, Johannes F. P. Colell, Raul Laasner, Angus W. J. Logan, Danila A Barskiy, Roman V Shchepin, Eduard Y Chekmenev, Volker Blum, Warren S. Warren, and Thomas Theis, Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Micro-Tesla Fields, The Journal of Physical Chemistry Letters (2017), DOI:10.1021/acs.jpclett.7b00987 .

May 31, 2017 We're extremely proud that the first public point release of the ELSI Interface software, 2017.05, was publicly released today and is available for download at the ELSI Interchange website. ELSI is an open-source software layer that facilitates the connection of any electronic structure code to multiple different electronic structure solvers, up to very large systems and on massively parallel high-performance computers. A preprint was also submitted to arXiV, describing the ELSI software layer and a representative performance comparison between the three currently supported solver libraries: ELPA, libOMM, and PEXSI:
Victor Wen-zhe Yu, Fabiano Corsetti, Alberto Garcia, William P. Huhn, Mathias Jacquelin, Weile Jia, Björn Lange, Lin Lin, Jianfeng Lu, Wenhui Mi, Ali Seifitokaldani, Alvaro Vazquez-Mayagoitia, Chao Yang, Haizhao Yang, Volker Blum, ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers, arXiV:1705.11191 [physics.comp-ph].

May 05, 2017 William Huhn's comprehensive, across-the-periodic-table benchmark of different treatments of spin-orbit coupling in electron band structures is now online as an ArXiV preprint: William P. Huhn, V. Blum, 103-Compound Band Structure Benchmark of Post-SCF Spin-Orbit Coupling Treatments in Density-Functional Theory, arXiv:1705.01804 [cond-mat.mtrl-sci ] .

May 02, 2017 Dr. Svenja Janke, currently at FHI Berlin, is visiting our group until July, 2017, to work on a joint project on organic-inorganic interfaces. Welcome, Svenja!

April 28, 2017 Congratulations to Tiago Botari and all coauthors on our accepted paper that dissects the conditions under which polymeric carbon nitride materials can (or can't) be made: Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4 by Tiago Botari, William Paul Huhn, Vincent Wing-hei Lau, Bettina V. Lotsch, and Volker Blum, Chemistry of Materials (2017), DOI:10.1021/acs.chemmater.7b00965 . The most important message of this paper is this: There is a very large community in materials chemistry that works based on the assumption that a two-dimensional material called graphitic carbon-nitride (g-C3N4) exists and can be made by current synthesis techniques. Our results provide more evidence for very long-standing doubts that this g-C3N4 material is actually what is made and studied in much of this work. The commonly employed synthesis process leads to a different polymeric carbon nitride type material ("melon") that includes significant amounts of hydrogen. This is a very different material than the hypothetical g-C3N4.

April 20, 2017 Update: Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu2BaSn(S,Se)4 Absorber by Donghyeop Shin, Tong Zhu, Xuan Huang, Oki Gunawan, Volker Blum and David B. Mitzi, Advanced Materials 1601945 (2017) is now online.

Mar 17, 2017 Advanced Materials! A paper led by Donghyeop Shin in David Mitzi's group, "Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu2BaSn(S,Se)4 Absorber", by Donghyeop Shin, Tong Zhu, Xuan Huang, Oki Gunawan, Volker Blum and David B. Mitzi was accepted by Advanced Materials today. Check back soon for update with link!

Mar 14, 2017 Accepted by JPCL! The Elephant in the Room of Density Functional Theory Calculations by Stig Rune Jensen, Santanu Saha, Jose A. Flores-Livas, William Huhn, Volker Blum, Stefan Goedecker and Luca Frediani.

Mar 14, 2017 Entertainingly, we are now on Twitter. Let's see how this works. Follow our group at AimsDuke!

Feb 06, 2017 We are part of a recently submitted publication (now available as a preprint on arXiV) The Elephant in the Room of Density Functional Theory Calculations by Stig Rune Jensen, Santanu Saha, Jose A. Flores-Livas, William Huhn, Volker Blum, Stefan Goedecker and Luca Frediani. This paper demonstrates how the all-electron basis set limit of DFT-GGA and DFT-hybrid total energies for multiatom systems can be reached by a multiresolution wavelet approach and how different standard basis sets in the electronic structure community compare. We are quite happy that the numeric atom-centered orbitals, which we use in FHI-aims to achieve both high accuracy and scalability to very large systems, perform very well in this comparison.

Jan 27, 2017 The paper mentioned below, Urea-modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering, has now appeared online.

December 12, 2016 We're proud to be part of a paper just accepted in Advanced Energy Materials, "Urea-modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering" by Vincent Wing-hei Lau, Victor Wen-zhe Yu, Florian Ehrat, Tiago Botari, Igor Moudrakovski, Thomas Simon, Viola Duppel, Elise Medina, Jacek Stolarczyk, Jochen Feldmann, Volker Blum, and Bettina V. Lotsch. In our group, special congratulations go to Victor Yu and to Tiago Botari for their part in this work.

November 21, 2016 Volker accepted an appointment as a specialist editor in "Condensed Matter Physics" with the jourmal Computer Physics Communications.

October 3, 2016 A paper "Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead" by Matti Ropo, Volker Blum, and Carsten Baldauf was accepted today by Nature Publishing Group's journal Scientific Reports. This is an open-access journal, so best get the final version there. A preprint can be found here.

September 15, 2016 Visiting Ph.D. student Suzy Wallace (Bath / London) will be here for two months to work on photovoltaic materials and their properties. 

August 15, 2016 Visiting Ph.D. student Simone Köcher of Forschungszentrum Jülich and Technische Universität München in Germany will be staying in the group for 2 months, working alongside Raul to export NMR related matrix elements.

August 10, 2016 Dr. Wenhui Mi joined our group today - welcome! The group's "people" page is clearly in need of an update!

August 1, 2016 Dr. Ali Seifitokaldani joined our group today - welcome, Ali!

June 14, 2016 Another accepted paper: Chemistry of Materials today accepted BaCu2Sn(S,Se)4 - Earth-Abundant Chalcogenides for Thin-Film Photovoltaics by Donghyeop Shin, Bayrammurad Saparov, Tong Zhu, William Huhn, Volker Blum, and David Mitzi. In our group, particular congratulations go to Ph.D. student Tong Zhu, who carried out the computational parts of the work.

June 7, 2016 Nature Communications accepted Towards rational design of carbon nitride photocatalysts: Identification of cyanamide "defects" as catalytically relevant sites by Vincent Lau, Igor Moudrakovski, Tiago Botari, Simon Weinberger, Maria Mesch, Viola Duppel, Jürgen Senker, Volker Blum, and Bettina Lotsch. This is great - and, hopefully, more to come about this subject in the future.

June 5, 2016 Our joint work with Stefan Zauscher's group at Duke and Marcelo Lopes in Berlin, Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles Calibrated Contact-Resonance Atomic Force Microscopy, Qing Tu, Björn Lange, Zehra Parlak, Joao Marcelo Lopes, Volker Blum and Stefan Zauscher was accepted for publication in ACS Nano. Fabulous. The paper shows how probing the nanomechanical resonance of a material, together with atomically resolved elastic parameters from first principles, can reveal the stacking of atomic layers and interfaces on and under the surface of 2D materials based nanostructures. The technique provides a clear view of non-trivial subsurface structures such as oxygen-intercalated graphene on SiC. We also thank the Duke Energy Initiative for their support - this paper grew out of a collaboration targeting carbon-supported nanomaterials for energy applications.

May 6, 2016 Dr. William Huhn was recognized as one of the inaugural "Senior Honors" honoree by President Richard Brodhead and the Duke Class of 2016. Wolfgang Seiya wrote:

Dr. William Huhn is an inspirational scholar. He is extremely knowledgeable and talented in various academic areas. He is always enthusiastic to connect with, and mentor interested young researchers. It was an honor to learn from, and work with him in the past two semesters.

Wow!

March 25, 2016 It's Science Friday! Reproducibility in density functional theory calculations of solids appeared today in Science Magazine and Direct and Cost-Efficient Hyperpolarization of Long-lived Nuclear Spin States on Universal 15N2-Diazirine Molecular Tags appeared today in Science Advances. Amazing.

March 04, 2016 We are very grateful to be part of two successful seed funding proposals that will help extend our research to new directions - one on materials for photo-electrocatalytic water splitting by the Duke Energy Initiative (with Stefan Zauscher and Adrienne Stiff-Roberts here at Duke) and another led by Mina Yoon and collaborators at Oak Ridge National Laboratory.

February 15, 2016 The "Delta project", a remarkable community-wide project to verify the accuracy of different electronic structure implementations for solids across the periodic table, has had the description of its core results accepted in a paper in Science magazine! Volker is excited to be a part of this large group effort. The project is a remarkable success thanks to the foresighted efforts of Stefaan Cottenier and Kurt Lejaeghere at Ghent University in Belgium, who assembled a group of 68 co-authors from across the community to compare their work. On the FHI-aims side, particular thanks go to Dr. Marcin Dulak at Danish Technical University (Copenhagen), who pioneered the comparison for FHI-aims, and to Guo-Xu Zhang and Alex Tkatchenko, who verified the results independently with Matthias Scheffler in Berlin. We are also very happy to see the high accuracy of FHI-aims validated for such a broad range of systems.

February 05, 2016 Direct and Cost-Efficient Hyperpolarization of Long-lived Nuclear Spin States on Universal 15N2-Diazirine Molecular Tags by T. Theis, G. Ortiz, A. Logan, K. Claytor, Y. Feng, W. Huhn, V. Blum, S. J. Malcolmson, E. Chekmenev, Q. Wang, and W. Warren was accepted in AAAS' journal Science Advances today. Excellent news!

January 15, 2016 Happy New Year! In a remarkable coincidence, we received the news of two different (essentially) accepted publications within 15 minutes of one another today. One will be reported later - the other is the culmination of a project of exceptional size and, hopefully, impact: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids, by Matti Ropo, Carsten Baldauf, Markus Schneider, and Volker Blum, now accepted for publication in Nature Publishing Group's Scientific Data journal.

All the amino acid conformations included in this study can be viewed and retrieved in the Berlin ab-initio amino acid DB. In addition, the entire data set is permanently stored and available via a DOI at the NoMaD Data Repository at http://dx.doi.org/10.17172/NOMAD/20150526220502.

December 18, 2015 We received a brand new K40 card from NVidia that is operational as of today and will greatly help development within our ELSI project. Thank you!!

December 17, 2015 We received word that Volker was awarded a 2016 August-Wilhelm Scheer Visiting Professorship at Technical University of Munich. This award will help fund visits of several weeks each in 2016 and 2017 and will help advance our long-term collaborations with several outstanding groups in Munich.

December 07, 2015 Raul Laasner joins our group as a new postdoc, coming to Duke from Estonia. Welcome!!

October 22, 2015 Max Pinheiro's paper on an internally consistent GW approach for electronic levels in molecules, Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach by Max Pinheiro Jr, Marilia J. Caldas, Patrick Rinke, Volker Blum, and Matthias Scheffler, was accepted for publication in Physical Review B. This paper documents and further validates a technique that we have been using for some time, attempting to circumvent the double obstacle of large basis set sizes and unfavorable computational scaling for outright GW calculations.

October 20, 2015 Our paper First-principles molecular structure search with a genetic algorithm by Adriana Supady, Volker Blum, and Carsten Baldauf was accepted for publication in Journal of Chemical Information and Modeling. This work is mainly Adriana's work in Berlin. It is worth noting that Wolfgang Seiya here at Duke is already actively working to extend the functionality of this approach.

October 07, 2015 Our article Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory was chosen by the editors to be showcased in IOP Select. IOP Select features articles from the last 12 months that have been chosen by our editors for their novelty, significance and potential impact on future research.

September 01, 2015 We welcome two new undergraduate student researchers to our group: Wolfgang Seiya (Duke), who will work on enhancing our abilities in molecular conformation searching, and Nicole Boone (North Carolina Central University), who joins us to study thin-film organic inorganic hybrid materials in the context of the Triangle MRSEC, together with Prof. Darlene Taylor (NCCU). In addition, we welcome two collaborating students from other research groups: Jamel White (NCCU), who works with Profs Darlene Taylor (NCCU) and Adrienne Stiff-Roberts (Duke), will perform some of his research on optical properties of organic polymers with our group and Qing Tu, who works with Stefan Zauscher (Duke University) on atomic force microscopy.

August 28, 2015 The Kick-Off Meeting for the "ELSI" Electronic Structure Infrastructure will bring together ten researchers at Duke University, including Volker, Jianfeng Lu (Duke), Lin Lin (Berkeley), Chao Yang (Berkeley), Alvaro Vazquez Mayagoitia (Argonne), Fabiano Corsetti (Imperial College London, via skype), Bjoern Lange, Wenzhe Yu, Haizhao Yang, and Matthias Jacquelin. Stay tuned for updates on ELSI!

August 24, 2015 Wenzhe Yu has officially joined our group as a first-year Ph.D. student at Duke. Wenzhe joins us from Fudan University in Shanghai, China. Welcome!

August 20, 2015 Jan Kloppenburg, visiting Ph.D. student in the group (from Berlin, Germany), has left the group to continue his studies at UC Louvain in Belgium. Not without, however, completing the work on two very exciting projects - stay tuned for writeups of the results!

August 6, 2015 We received the good news that we are part of Argonne National Laboratory's prestigious Early Science Program for its upcoming "Theta" computer architecture, together with co-PIs at Duke, Tulane University, ORNL, Argonne, and Brookhaven. The full description of the program is here - we are happy to find ourselves in this rather high-profile group of teams.

August 3, 2015 Numerous good things happened to the group in the last few months, including:

- July 21, 2015 Our paper Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory by Arvid Ihrig, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren, Patrick Rinke, Matthias Scheffler, and Volker Blum was accepted by New Journal of Physics. This paper is a key development for our ability to develop hybrid functionals and many-body methods for extremely large systems with exceptional accuracy and a major effort on the part of numerous coauthors. The method has been in production in the FHI-aims code since 2011, with more and more use cases added.

- July 13-23, 2015 We co-organized a very successful ten-day "Hands-On Workshop: Density Functional Theory and Beyond - First-Principles Simulations of Molecules and Materials" for over 70 students and early-career postdoc participants in Berlin, with Volker, Björn, Will, and Tiago representing the group. We encountered a wonderful and extremely motivated crowd of students and are truly grateful for the enthusiasm of tutors and speakers who made this event such a success.

- June 11, 2015 "ELSI" is official! We received the excellent news that a NSF SI2-SSI Software Infrastructure Award was approved for a team led by Volker, Jianfeng Lu (Duke Math), and Lin Lin (UC Berkeley) to develop a community software infrastructure focused on enhancing and overcoming the "Kohn-Sham Eigenvalue Solver" bottleneck that limits the attainable system sizes in density functional theory based simulations. We are extremely happy to have received this chance, and extremely grateful to a significant segment of the community committed to support us in this endeavour in the next four years. A recent article published at Duke University summarizes part of the significance of what we intend to do.

- May 1, 2015 Garnett Liu officially joins the group as a Ph.D. student of Chemistry. Welcome Garnett!

- April 1, 2015 Volker received a secondary appointment as an Associate Professor of Chemistry in the Chemistry Department at Duke University.

March 28, 2015 A paper covering one of our main research thrusts, the mechanisms that shape and help us utilize the structure of carbon-rich, graphene-like SiC surfaces, was just accepted as a Rapid Communication in Physical Review B: Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3x3)-3C-SiC(-1 -1 -1) reconstruction by Lydia Nemec, Florian Lazarevic, Patrick Rinke, Matthias Scheffler, and Volker Blum. This work reveals what initially came as a surprise to us, that is, Si-rich surface reconstructions as the apparent driving force to explain why graphene growth on the Si and C faces of SiC is fundamentally different. The paper reflects a long and successful effort especially by Lydia Nemec and Florian Lazarevic in Volker's former group in Berlin - congratulations!

February 22, 2015 Another accepted paper: Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework by Sergey Levchenko, Xinguo Ren, Jürgen Wieferink, Patrick Rinke, Volker Blum, Matthias Scheffler, Rainer Johanni, Computer Physics Communications (2015) accepted for publication. (We are most happy and grateful to learn that this paper was accepted within seven days after submission.)

This paper describes the underpinnings of a linear-scaling implementation for one of the most important groups of electronic structure methods in condensed matter theory today, here demonstrated to work with benchmark-quality accuracy beyond 1,000 atoms and with excellent scalability on massively parallel computers.

February 11, 2015 Paper accepted for publication in Physical Chemistry Chemical Physics: Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+ vs. Ac-Lys-Ala19 + H+ and the current reach of DFT by Franziska Schubert, Mariana Rossi, Carsten Baldauf, Kevin Pagel, Stephan Warnke, Gert von Helden, Frank Filsinger, Peter Kupser, Gerard Meijer, Mario Salwiczek, Beate Koksch, Matthias Scheffler, and Volker Blum.

January 13, 2015 Native like helices in a specially designed β peptide in the gas phase by Franziska Schubert, Kevin Pagel, Mariana Rossi, Stephan Warnke, Mario Salwiczek, Beate Koksch, Gert von Helden, Volker Blum, Carsten Baldauf and Matthias Scheffler was accepted and proofs are in for publication in Phys. Chem. Chem. Phys. Congratulations go especially to Franziska Schubert (in Volker's former group in Berlin), whose work pushed the limits of what can currently done for first-principles structure predictions of complex molecular systems.

January 05, 2015 Happy New Year! (It's 2015!) Another publication was accepted in Physical Review Letters on December 22, 2014: Approaching ideal graphene: The structure of hydrogen-intercalated graphene on 6H-SiC(0001) by J. Sforzini, L. Nemec, T. Denig, B. Stadtmüller, T.-L. Lee, C. Kumpf, S. Soubatch, U. Starke, P. Rinke, V. Blum, F.C. Bocquet and F.S. Tautz.
Update: Per the editor's suggestion, the title of this paper was changed to: Approaching truly freestanding graphene: The structure of hydrogen-intercalated graphene on 6H-SiC(0001). This paper is also a PRL Editors' Suggestion!

 December 24, 2014: On Christmas Eve, a paper accepted for publication in JACS: Low molecular-weight carbon nitrides for solar hydrogen evolution by Vincent Lau, Maria Mesch, Viola Duppel, Volker Blum, Jürgen Senker and Bettina Lotsch. Happy holidays!

December 01, 2014 Two 2015 workshops co-organized by Volker have been selected for support through the CECAM (Centre Europeen de Calcul Atomique et Moleculaire) organization:

  1. "Electronic Structure Library coding workshop: utilities toolbox", June 1-5, 2014 in Lausanne, Switzerland, organized by Fabiano Corsetti, Micael Oliveira, Volker Blum, and Arash Mostofi
  2. A Hands-On Workshop "Density-functional theory and beyond: First-principles simulations of molecules and materials", July 14 - July 23, 2015 in Berlin, Germany, organized by Matthias Scheffler, Carsten Baldauf, and Volker Blum

This is excellent news!

November 28, 2014 Computer Physics Communications accepted All-electron Formalism for Total Energy Strain Derivatives and Stress Tensor Components for Numeric Atom-Centered Orbitals by Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum and Matthias Scheffler for publication, subject to minor revisions. This paper summarizes the successful implementation of analytical stress tensor derivatives into FHI-aims, a multi-year effort led by Christian and Franz, including a detailed summary of all necessary mathematical steps. The stress tensor is a key component for local structure optimization of any periodic solid material, and thus an indispensable component for materials modeling.

October 01, 2014 Tiago Botari from Sao Paolo arrived for a one year stay in our group - welcome, Tiago!

August 25, 2014 Tong Zhu has joined our group as a Ph.D. student. Welcome!

August 18-22, 2014 The FHI-aims Users' and Developers' Workshop 2014, held in Berlin, was co-organized by ourgroup, including attendance by Volker and Bjoern, an opening keynote by Volker, and several contributions in we were involved. The meeting brought together scientists interested in extending the limits of electronic structure base materials predictions - predominantly, but not only from the community formed around the FHI-aims code, which Volker continues to coordinate. A key part of the program was to create room for focused "Hands-On Discussion Sessions", allowing the participants to exchange in-depth information about key developments for the FHI-aims code, as well as the next exciting directions in the field as a whole. We are proud that our activities around FHI-aims continue to be endorsed by an active and growing community. Thank you to all those who help make this happen!

August 05, 2014 Our Hands-on Summer School: Electronic Structure Theory for Materials and (Bio)molecules, held at the NSF-funded Institute for Pure and Applied Mathematics at UCLA from July 21 - August 01, 2014, was a great success. Slides from more than 30 lectures and tutorial notes from 12 days focused on the latest trends in first-principles computational materials science are now online.

July 01, 2014 Will Huhn is joining the group as a post-doc today. Welcome, Will!

June 24, 2014 Accepted paper: Isomerism and Structural Fluxionality in the Au26 and Au26- Nanoclusters by Bastian Schaefer, Rhitankar Pal, Navneet Khetrapal, Maximilian Amsler, Ali Sadeghi, Volker Blum, Xiao Cheng Zeng, Stefan Goedecker, Lai-Sheng Wang, ACS Nano (2014), DOI: 10.1021/nn502641q .

June 20, 2014 A joint paper Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework with friends at TU Munich, Germany (Daniel Berger and coworkers), University College London (Andrew Logsdail and others) and Daresbury Laboratory (England) was just accepted in the Journal of Chemical Physics. Congratulations, Daniel, Andrew, and friends. This is great work which really advances the reach of our methods. We are proud to see it done.

May 12, 2014 We have been co-awarded a 2014 ASCR Leadership Computing Challenge (ALCC) award (led by Noa Marom, Tulane University) to predict electronic properties at materials interfaces, using some of the most powerful computers today (Mira, Argonne National Lab, and others).

May 02, 2014 Our topical review on the ELPA library for the massively parallel solutions of dense eigenvalue problems has now appeared in its final form in J. Phys.: Condens. Matter 26 (2014) 213201.

May 02, 2014 Kevin Mo has joined the group as an undergraduate researcher for the summer, working on structure prediction of carbon based nanoparticles. Welcome Kevin!

March 24, 2014 We are excited to have received a Duke Energy Initiative Seed Fund Award for joint work on carbon-supported nanomaterials with the groups of Stefan Zauscher and Jeff Glass.

March 21, 2014 Dave Bowler of University College London pointed out his recent blog entry discussing our recent paper "Validation Challenge of Density-Functional Theory for Peptides - Example of Ac-Phe-Ala5-LysH+" in J. Phys. Chem. A and the wider context of density functional theory for weak interactions. How exciting - thank you, Dave! It would indeed be very interesting to see the effects of a wider range of density functionals for this question. Among many other accomplishments, Dave is the author of a recent textbook "Atomistic Computer Simulations: A Practical Guide" - a great and very current resource. Update: The blog entry has also been reposted on <a href="http://www.compchemhighlights.org/2014/03/validation-challenge-of-densit..." target="_top">Computational Chemistry Highlights</a>.

February 27, 2014 Our "ELPA" psi-k.org scientific highlight is accepted as a Topical Review by J. Phys.: Condens. Matter.

January 30, 2014 Our new compute cluster "Timewarp" is up and running! Thanks! to the excellent Mahmood Sayed for all his setup work, as well as Björn and Jan for their investigations. In addition to science, part the cluster is already used as a resource for teaching. More to come!

January 24, 2014 Our newest group member, Associate in Research Mark Glass, arrived in Durham today. Welcome, Mark!

January 9, 2014 Our paper "Validation Challenge of Density-Functional Theory for Peptides - Example of Ac-Phe-Ala5-LysH+" by Mariana Rossi, Sucismita Chutia, Matthias Scheffler, Volker Blum was accepted practically as is by J. Phys. Chem. A. The paper is now available from the journal as a "just accepted" manuscript. Accurate predictions of the real (experimentally accessible) conformations of hydrogen / van der Waals bonded peptide chains with 100+ atoms are a huge challenge for any level of theory that is computationally affordable today (empirical or density-functional theory). We show that a hybrid functional (PBE0) together with a recent many-body dispersion correction (MBD*, Tkatchenko and coworkers in Berlin) shows great promise to become our "next" functional of choice.

January 9, 2014 We are extremely grateful to NVidia for awarding us a K40 GPU for development purposes (already in December, 2013). Let's see how much more science we can pull off with this boost.

December 30, 2013 The psi-k.org Scientific Highlight for December, 2013, in an article co-written and coordinated by Volker, features the ELPA library, which facilitates the efficient, parallel solution of large eigenvalue problems on today's largest supercomputers. The library equally addresses smaller parallel computer systems, is used in several leading electronic structure packages, and has been downloaded directly more than 200 times to date.

December 20, 2013 Our 2012 paper on a Resolution-of-the-Identity approach for Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functions is apparently the 4th-most cited paper in New Journal of Physics in 2012/13. Not bad.

December 05, 2013: A joint experiment-theory paper on the growth of graphene films on SiC by molecular beam epitaxy is accepted by New Journal of Physics. The full paper can be found here. On the theory side, we link an observed lattice parameter contraction (strain) in the films to defects (edges or point defects). We give quantitative reference values for the strain induced by defects in graphene. This would explain the contraction the graphene lattice parameter contraction that is observed in experiment by X-ray diffraction.

November 23, 2013: Arrival of Jan Kloppenburg, who will begin his Ph.D. on electronic structure theory here in the group. Welcome, Jan!

November 15, 2013: Find a video of Volker's New Faculty Lecture (Nov 13, 2013), available on Duke's Youtube channel.

November 08, 2013: Igor Ying Zhang's (Berlin) paper on systematically convergable basis sets for perturbation theory is accepted by New Journal of Physics. A preprint can be found here. This is a technical paper. The basis sets defined here will help us and others perform much more systematically converged high-level simulations of light element based materials in the future.

October 09, 2013: We are seeking a Ph.D. student in the area of electronic structure based description of nanostructured inorganic interfaces.

September 01, 2013: Inception of the Ab Initio Materials Simulations group at Duke University. Proud founding members: Volker Blum, Björn Lange.