Results 41 to 50 of about 1,962,516 (359)
A Chemist's Guide to Density Functional Theory
, 2000 "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance ...
W. Koch, M. C. Holthausen
semanticscholar +1 more source
New Journal of Physics, 2021 The reduced density matrix functional theory (RDMFT) is a remarkable tool for studying properties of ground states of strongly interacting quantum many body systems.
Tomasz Maciążek
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Universal Functionals in Density Functional Theory
, 2022 Final version of a chapter to appear in the book "Density Functional Theory - Modeling, Mathematical Analysis, Computational Methods, and Applications", edited by Eric Canc\`es and Gero Friesecke ...
Lewin, Mathieu +2 more
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The local density approximation in density functional theory [PDF]
Pure and Applied Analysis, 2020 We give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given density (the lowest possible energy of all quantum states having this density) and the integral over the Uniform Electron ...
Elliott H. Lieb +3 more
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Density-functional fluctuation theory of crowds
Nature Communications, 2018 Tools from statistical physics can be used to investigate a large variety of fields ranging from economics to biology. Here the authors first adapt density-functional theory to predict the distributions of crowds in new environments and then validate ...
J. Felipe Méndez-Valderrama +4 more
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Investigation of structure and vibrational properties of cyclobutane pirimidine dimer [PDF]
Hemijska Industrija, 2013 We performed a theoretical analysis of the structure and vibrational properties of cyclobutane pyrimidine dimer, which is the main product in a photochemical reaction involving two molecules of 1-methylthymine.
Petković Milena M. +2 more
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Electronic structure of CeAuAl$_3$ using density functional theory
SciPost Physics Proceedings, 2023 We studied the magnetic properties and electronic structure of $CeAuAl_3$ using density functional theory. This compound shows a large Sommerfeld coefficient, a Kondo temperature, ${T_K=4\,K}$ and antiferromagnetic order below ${T_N=1.1\,K}$.
André Deyerling, Marc A. Wilde, Christian Pfleiderer
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Modeling of the spectroscopy of core electrons with density functional theory
WIREs Computational Molecular Science, 2021 The availability of X‐ray light sources with increased resolution and intensity has provided a foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of core electrons to probe fundamental chemical, physical, and ...
N. Besley
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Partition density-functional theory [PDF]
Physical Review A, 2010 Revised version.
Kieron Burke +3 more
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, 2017 In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks
N. Mardirossian, M. Head‐Gordon
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