Results 41 to 50 of about 596,267 (361)
Partition density-functional theory [PDF]
Physical Review A, 2010 Revised version.
Elliott, Peter +3 more
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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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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 ...
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Quantifying energetic information in density functional theory
, 2022 Energy and information are two fundamental concepts in physics and chemistry. In density functional theory (DFT), all information pertaining to stability, reactivity, and other properties is encompassed in the ground state electron density.
Shubin, Liu
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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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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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Non-Abelian density functional theory [PDF]
Journal of Physics A: Mathematical and General, 1998 1 .eps ...
Rosensteel, G., Dankova, Ts.
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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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The convexity condition of density-functional theory
The Journal of Chemical Physics, 2023 It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2Ev[N0] ≤ Ev[N0 − 1] + Ev[N0 + 1]. Using the infinite-separation-limit technique, this Communication proves the convexity condition for any formulation of DFT that is (1) exact for all ...
Andrew C. Burgess +2 more
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Delocalization error: The greatest outstanding challenge in density‐functional theory
, 2022 Every day, density-functional theory (DFT) is routinely applied to computational modeling of molecules and materials with the expectation of high accuracy.
Bryenton, Kyle R +7 more
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