Results 31 to 40 of about 2,401,785 (234)
Basics of the density functional theory
AIMS Materials Science, 2017 The density functional theory (DFT) established itself as a well reputed way to compute the electronic structure in most branches of chemistry and materials science.
Jean-Louis Bretonnet
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Current-density functional theory for bosonic superfluids
Journal of Physics Communications, 2023 A finite-temperature current-density functional theory for bosonic superfluids (sf-CDFT) in the thermal equilibrium state is proposed herein. In the sf-CDFT, hydrodynamic physical quantities, such as particle number density, current density, and the ...
Tomoya Aizawa +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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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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Density Functional Theory Insight into Chemical Vapor Infiltration
Methane, 2023 Chemical Vapor Infiltration (CVI) has proven remarkably successful in producing strong and lightweight ceramic matrix composite materials. This technology has matured to regular industrial use.
Eric A. Walker +2 more
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Potential functionals versus density functionals [PDF]
Phys. Rev. A 88, 062505 (2013), 2013 Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and properties given. The relationship between Thomas-Fermi theory as a density functional and as a potential functional is derived.
arxiv +1 more source
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory [PDF]
, 2023 The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this case, the HF density.
arxiv +1 more source
AIRBED: a simplified density functional theory model for physisorption on surfaces [PDF]
, 2019 Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a modification is made to the damping function in DFT-D2 calculations, to describe repulsion at ...
Besley, Nicholas A. +2 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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