Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials

Tomáš Rauch, Francisco Munoz, Miguel A. L. Marques, Silvana Botti:
Physical Review B (2021)

Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

Lin Sun, Miguel A. L. Marques, Silvana Botti:
Nature Communications (2021)

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke-Johnson Exchange-Correlation Potential

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2021)

First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride

Cesar Jara, Tomáš Rauch, Silvana Botti, Miguel A. L. Marques, Ariel Norambuena, Raul Coto, J.E. Castellanos-Aguila, Jeronimo R. Maze, Francisco Munoz:
Journal of Physical Chemistry A (2021)

Halogen molecular modifications at high pressure: The case of iodine

Jingming Shi, Emiliano Fonda, Silvana Botti, Miguel A. L. Marques, Toru Shinmei, Tetsuo Irifune, Anne-Marie Flank, Pierre Lagarde, Alain Polian, Jean-Paul Itié, Alfonso San-Miguel:
Physical Chemistry Chemical Physics (2021)

Meta-Local Density Functionals: A New Rung on Jacob's Ladder

Susi Lehtola, Miguel A. L. Marques:
Journal of Chemical Theory and Computation (2021)

Point defects in hexagonal silicon

Lin Sun, Mário R. G. Marques, Miguel A. L. Marques, Silvana Botti:
Physical Review Materials (2021)

Predicting stable crystalline compounds using chemical similarity

Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2021)

Structure, Magnetism, and Thermal Stability of La2NiO2.5F3: A Ruddlesden-Popper Oxyfluoride Crystallizing in Space Group P42/ nnm

Jonas Jacobs, Miguel A. L. Marques, Hai-Chen Wang, Emil Dieterich, Stefan G. Ebbinghaus:
Inorganic Chemistry (2021)

Superconducting hydrogen tubes in hafnium hydrides at high pressure

Kun Gao, Wenwen Cui, Ju Chen, Qinfang Wang, Jian Hao, Jingming Shi, Cailong Liu, Silvana Botti, Miguel A. L. Marques, Yinwei Li:
Physical Review B (2021)

Superior carbon nanotube stability by molecular filling:a single-chirality study at extreme pressures

Colin Bousige, Aude Stolz, Silvio D. Silva-Santos, Jingming Shi, Wenwen Cui, Chunyang Nie, Miguel A.L. Marques, Emmanuel Flahaut, Marc Monthioux, Alfonso San-Miguel:
Carbon (2021)

Two-dimensional binary metal-oxide quasicrystal approximants

Ahmad W. Huran, Hai-Chen Wang, Miguel A.L. Marques:
2D Materials (2021)

Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Physical Review B (2020)

Advanced Raman spectroscopy of Cs2AgBiBr6 double perovskites and identification of Cs3Bi2Br9 secondary phases

Paul Pistor, Michaela Meyns, Maxim Guc, Hai-Chen Wang, Miguel A.L. Marques, Xavier Alcobé, Andreu Cabot, Victor Izquierdo-Roca:
Scripta Materialia (2020)

Erratum: Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential (Physical Review B (2020) 101 (245163) DOI: 10.1103/PhysRevB.101.245163)

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Physical Review B (2020)

Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning

Pedro Borlido, Jonathan Schmidt, Ahmad W. Huran, Fabien Tran, Miguel A. L. Marques, Silvana Botti:
npj Computational Materials (2020)

Homogeneous electron gas in arbitrary dimensions

Robert Schlesier, Carlos L. Benavides-Riveros, Miguel A. L. Marques:
Physical Review B (2020)

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2020)

Novel two-dimensional silicon-carbon binaries by crystal structure prediction

Pedro Borlido, Ahmad W. Huran, Miguel A. L. Marques, Silvana Botti:
Physical Chemistry Chemical Physics (2020)

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, Carlos H. Borca, Guillaume Le Breton, Florian Buchholz, Alberto Castro, Stefano Corni, Alfredo A. Correa, Umberto De Giovannini, Alain Delgado, Florian G. Eich, Johannes Flick, Gabriel Gil, Adrián Gomez, Nicole Helbig, Hannes Hübener, René Jestädt, Joaquim Jornet-Somoza, Ask H. Larsen, Irina V. Lebedeva, Martin Lüders, Miguel A. L. Marques, Sebastian T. Ohlmann, Silvio Pipolo, Markus Rampp, Carlo A. Rozzi, David A. Strubbe, Shunsuke A. Sato, Christian Schäfer, Iris Theophilou, Alicia Welden, Angel Rubio:
Journal of Chemical Physics (2020)

Reduced Density Matrix Functional Theory for Bosons

Carlos L. Benavides-Riveros, Jakob Wolff, Miguel A. L. Marques, Christian Schilling:
Physical Review Letters (2020)

The ABINITproject: Impact, environment and recent developments

Xavier Gonze, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A.L. Marques, Alexandre Martin, Cyril Martins, Henrique P.C. Miranda, Francesco Naccarato, Kristin Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H. Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J. Setten, Benoit Van Troeye, Matthieu J. Verstraete, Gilles Zérah, Josef W. Zwanziger:
Computer Physics Communications (2020)

The CECAM electronic structure library and the modular software development paradigm

Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano De Gironcoli, Alin M. Elena, Alberto García, Víctor M. García-Suárez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David López-Durán, Pablo López-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, José M. Soler, David A. Strubbe, Nicolas Tancogne-Dejean, Dominic Tildesley, Marc Torrent, Victor Wen-Zhe Yu:
Journal of Chemical Physics (2020)

Tight-Binding Parameterizations of Ti and Ba Oxides and Their Application for the Prediction of 2D Phases

Ahmad W. Huran, Miguel A. L. Marques:
Physica Status Solidi (B) Basic Research (2020)

Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids

Pedro Borlido, Jan Doumont, Fabien Tran, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2020)