AIMS Group Publications

Selected publications:

Latest:

  • Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto Garcia, Victor Garcia-Suarez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Kücükbenli, Ask H. Larsen, Alfio Lazzaro, Irina Lebedeva, Yingzhou Li, David Lopez-Duran, Pablo Lopez-Tarifa, Martin Lüders, Miguel A. L. Marques, Jan Minar, Stephan Mohr, Arash A. Mostofi, Alan O’Cais, Mike C. Payne, Thomas Ruh, Daniel G. A. Smith, Jose M. Soler, David A. Strubbe, Nicolas Tancogne-Dejean, Dominic Tildesley, Marc Torrent, Victor Wen-zhe Yu
    The CECAM Electronic Structure Library and the modular software development paradigm
    The Journal of Chemical Physics, accepted for publication (2020).
    Preprint: arXiv:2005.05756
  • Victor Wen-zhe Yu, Carmen Campos, William Dawson, Alberto García, Ville Havu, Ben Hourahine, William P Huhn, Mathias Jacquelin, Weile Jia, Murat Keçeli, Raul Laasner, Yingzhou Li, Lin Lin, Jianfeng Lu, Jonathan Moussa, Jose E Roman, Álvaro Vázquez-Mayagoitia, Chao Yang, Volker Blum
    ELSI--An Open Infrastructure for Electronic Structure Solvers
    Computer Physics Communications, accepted for publication (2020).
    Preprint: arXiv:1912.13403
  • Alberto Garcia, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerda, Fabiano Corsetti, Ramon Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo Garcia-Fernandez, V. M. Garcia-Suarez, Sandra Garcia, Georg Huhs, Sergio Illera, Richard Korytar, Peter Koval, Irina Lebedeva, Lin Lin, Pablo Lopez-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejon, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sanchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, and Javier Junquera
    The Siesta method: recent developments and applications
    The Journal of Chemical Physics 152, 204108 (2020).
  • Johannes F. P. Colell, Angus W. J. Logan, Zijian Zhou, Jacob R. Lindale, Raul Laasner, Roman V. Shchepin, Eduard Y. Chekmenev, Volker Blum, Warren S. Warren, Steven J. Malcolmson and Thomas Theis
    Rational ligand choice extends the SABRE substrate scope
    Chemical Communications, DOI: 10.1039/D0CC01330G (2020).
  • B. Hourahine, B. Aradi, V. Blum, F. Bonafe, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrica, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubar, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Rezac, C. G. Sanchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu and T. Frauenheim
    DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
    The Journal of Chemical Physics 152, 124101 (2020). DOI: 10.1063/1.5143190
  • Yao Gao, Enzheng Shi, Shibin Deng, Stephen B. Shiring, Jordan M. Snaider, Chao Liang, Biao Yuan, Ruyi Song, Svenja M. Janke, Alexander Liebman-Peláez, Pilsun Yoo, Matthias Zeller, Bryan W. Boudouris, Peilin Liao, Chenhui Zhu, Volker Blum, Yi Yu, Brett M. Savoie, Libai Huang, Letian Dou
    Molecular Engineering of Organic-inorganic Hybrid Perovskites Quantum Wells
    Nature Chemistry, 11, 1151-1157 (2019). DOI: 10.1038/s41557-019-0354-2
  • Tomas Lazauskas, Alexey A. Sokol, John Buckeridge, C. Richard A. Catlow, Susanne Gudrun Elisabeth Thea Escher, Matthew R. Farrow, David Mora-Fonz, Volker Blum, Tshegofatso Phaahla, Hasani Chauke, Phuti E. Ngoepe, Scott Marcus Woodley
    Thermodynamically Accessible Titanium Clusters TiN, N=2-32
    Physical Chemistry Chemical Physics 20, 13962-13973 (2018). DOI: 10.1039/C8CP00406D
  • 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
    Computer Physics Communications 222, 267-285 (2018), DOI: 10.1016/j.cpc.2017.09.007 .
    Preprint: arXiV:1705.11191 [physics.comp-ph].
  • Markus Sinstein, Christoph Scheurer, Sebastian Matera, Volker Blum, Karsten Reuter and Harald Oberhofer
    An efficient implicit solvation method for full potential DFT
    Journal of Chemical Theory and Computation 13, 5582-5603 (2017). DOI: 10.1021/acs.jctc.7b00297 .
  • Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, Jose A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Granäs, E. K. U. Gross, Andris Gulans, Francois Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iusan, Dominik B. Jochym, Francois Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Kücükbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, Stefaan Cottenier,
    Reproducibility in density-functional theory calculations of solids
    Science 351 (2016), DOI: 10.1126/science.aad3000 .

Click here for a full list of VB's publications, (roughly) by subject