Results 41 to 50 of about 921,873 (354)
Partition density-functional theory [PDF]
Physical Review A, 2010 Revised version.
Kieron Burke +3 more
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A Density Functional Theory Study of 4-OH Aldehydes
Chemistry Proceedings, 2023 According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set ...
Huda Khanam, Ruchi Singh, Jyoti Pandey
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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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, 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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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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Pair density functional theory — a generalized density functional theory [PDF]
Physics Letters A, 1994 Abstract The idea of a pair density functional theory for fermions is presented. Whereas in the conventional Hohenberg-Kohn-Sham theory for the ground state of an interacting N-particle system the particle density is the key quantity and the sum of the kinetic and the interaction energy is a universal functional of this density, here the pair ...
Paul Ziesche, Paul Ziesche
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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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Reproducibility in density functional theory calculations of solids
Science, 2016 A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation ...
K. Lejaeghere +68 more
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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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Implicit density-functional theory [PDF]
Physical Review A, 2006 A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A partial set, which thereby results in a lower bound energy under minimization, is obtained from the solution of model ...
Bin Liu, Jerome K. Percus
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