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Beyond GGA Total Energies for Solids and Surfaces

DFT has been the working horse of materials simulation with electronic structure techniques. Generally, predictions about the properties of materials are made with “standard” GGA functionals and the vast majority of studies focus on zero Kelvin total energies. This approach has been useful and has considerably deepened understanding of solids (and surfaces); it has e.g. been the cornerstone of what may become the computational materials discovery revolution. However, for many materials and physical phenomena this approach is inadequate because the electronic structure is not correctly described by the DFT functionals used and/or thermal and quantum effects are important. This special topic will look at work that goes beyond standard DFT total energies with better quality electronic structure methods (higher rung xc functionals, quantum chemistry methods, many body, stochastic methods, etc. ) and appropriate treatment of thermal and quantum effects. A hierarchy of methods, including machine-learning approaches, will also open the way to more extensive sampling of chemical space.

Guest Editors: Andrea Zen, Andreas GrüFneis, Dario Alfe, and Mariana Rossi with JCP Editors Angelos Micahelides, David Manolopoulos, Michelle Ceriotti, Todd Martinez, David Reichman, and David Sherrill

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Andrea Zen; Andreas Grüneis; Dario Alfè; Mariana Rossi
Jung-Hoon Lee; Per Hyldgaard; Jeffrey B. Neaton
Evelin Martine Christlmaier; Daniel Kats; Ali Alavi; Denis Usvyat
Amanda Dumi; Shiv Upadhyay; Leonardo Bernasconi; Hyeondeok Shin; Anouar Benali; Kenneth D. Jordan
Benjamin X. Shi; Venkat Kapil; Andrea Zen; Ji Chen; Ali Alavi; Angelos Michaelides
Joseph A. Weatherby; Adrian F. Rumson; Alastair J. A. Price; Alberto Otero de la Roza; Erin R. Johnson
Gregory J. O. Beran; Sarah E. Wright; Chandler Greenwell; Aurora J. Cruz-Cabeza
Holger-Dietrich Saßnick; Caterina Cocchi
Michele Ruggeri; Kyle Reeves; Tzu-Yao Hsu; Guillaume Jeanmairet; Mathieu Salanne; Carlo Pierleoni
Lorenzo Donà; Jan Gerit Brandenburg; Bartolomeo Civalleri
Raghavendra Meena; Guanna Li; Michele Casula
Thomas Mullan; Lorenzo Maschio; Peter Saalfrank; Denis Usvyat
Frederick Stein; Jürg Hutter
Ziyang Wei; Philippe Sautet
Kousuke Nakano; Abhishek Raghav; Sandro Sorella
Elisabeth Keller; Theodoros Tsatsoulis; Karsten Reuter; Johannes T. Margraf
Daniel Staros; Guoxiang Hu; Juha Tiihonen; Ravindra Nanguneri; Jaron Krogel; M. Chandler Bennett; Olle Heinonen; Panchapakesan Ganesh; Brenda Rubenstein
Krystof Brezina; Vojtech Kostal; Pavel Jungwirth; Ondrej Marsalek
Tobias Schäfer; Alejandro Gallo; Andreas Irmler; Felix Hummel; Andreas Grüneis
Jack J. Hinsch; Junxian Liu; Yun Wang
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