DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Andrew M. Teale,Trygve Helgaker,Andreas Savin,Carlo Adamo,Bálint Aradi,Alexei V. Arbuznikov,Paul W. Ayers,Evert Jan Baerends,Vincenzo Barone,Patrizia Calaminici,Eric Cancès,Emily A. Carter,Pratim Kumar Chattaraj,Henry Chermette,Ilaria Ciofini,T. Daniel Crawford,Frank De Proft,John Francis Dobson,Claudia Draxl,Thomas Frauenheim,Emmanuel Fromager,Patricio Fuentealba,Laura Gagliardi,Giulia Galli,Jiali Gao,Paul Geerlings,Nikitas I. Gidopoulos,Peter Gill,Paola Gori-Giorgi,Andreas Görling,Tim Gould,Stefan Grimme,Oleg V. Gritsenko,Hans Jørgen Aa. Jensen,Erin R. Johnson,Robert O. Jones,Martin Kaupp,Andreas M. Köster,Leeor Kronik,Anna I. Krylov,Simen Kvaal,Andre Laestadius,Mel Levy,Mathieu Lewin,Shubin Liu,Pierre-François Loos,Neepa T. Maitra,Frank Neese,John P. Perdew,Katarzyna Pernal,Pascal Pernot,Piotr Piecuch,Elisa Rebolini,Lucia Reining,Pina Romaniello,Adrienn Ruzsinszky,Dennis R. Salahub,Matthias Scheffler,Peter Schwerdtfeger,Viktor N. Staroverov,Jianwei Sun,Erik I. Tellgren,David J. Tozer,S. B. Trickey,Carsten A. Ullrich,Alberto Vela,Giovanni Vignale,Tomasz Wesołowski,Xin Xu,Weitao Yang +69 more
TLDR
The history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners as discussed by the authors .Abstract:
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.read more
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Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry
TL;DR: In this paper , the authors provide best-practice guidance on the numerous methodological and technical aspects of density functional theory (DFT) calculations in three parts: Firstly, they set the stage and introduce a step-by-step decision tree to choose a computational protocol that models the experiment as closely as possible.
Journal ArticleDOI
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
TL;DR: In this article , the authors provide best-practice guidance on the numerous methodological and technical aspects of density functional theory (DFT) calculations in three parts: Firstly, they set the stage and introduce a step-by-step decision tree to choose a computational protocol that models the experiment as closely as possible.
Journal ArticleDOI
Ab-initio quantum chemistry with neural-network wavefunctions
Jan Hermann,James S. Spencer,Kenny Choo,Antonio Mezzacapo,W. M. C. Foulkes,David Pfau,Giuseppe Carleo,Frank No'e +7 more
TL;DR: This work focuses on quantum Monte Carlo methods that use neural network ansatz functions in order to solve the electronic Schrödinger equation, both in first and second quantization, computing ground and excited states, and generalizing over multiple nuclear configurations.
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Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory.
TL;DR: In this paper , a minimal active space (MAS) for the lowest N eigenstates of a molecular system in the framework of multistate density functional theory (MSDFT) consisting of no more than N 2 nonorthgonal Slater determinants is introduced.
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Development and Applications of the Density-Based Theory of Chemical Reactivity.
TL;DR: In this article , the authors provide an overview of the four pathways currently available in the literature to tackle the matter, including orbital-free density functional theory, conceptual density functional theories, direct use of density-associated quantities, and the information-theoretic approach.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.