Results 41 to 50 of about 2,870,671 (335)
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
core +2 more sources
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
Classical dynamical density functional theory: from fundamentals to applications [PDF]
Advances in Physics, 2020 Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.
Michael te Vrugt +2 more
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
doaj +1 more source
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
doaj +1 more source
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
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source