Results 41 to 50 of about 10,862,879 (307)
Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism [PDF]
, 2021 Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict
Eleftherios, Lambros +3 more
core +2 more sources
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 ...
Liu, Bin, Percus, Jerome K.
openaire +2 more sources
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
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
doaj +1 more source
, 2022 Density Functional Theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems.
Jan-Niklas Boyn (8907563) +5 more
core +1 more source
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
openaire +3 more sources
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
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 ...
openaire +1 more source
Non-Abelian density functional theory [PDF]
Journal of Physics A: Mathematical and General, 1998 1 .eps ...
Rosensteel, G., Dankova, Ts.
openaire +2 more sources
Periodic subsystem density-functional theory [PDF]
The Journal of Chemical Physics, 2014 By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only.
Genova, Alessandro +2 more
openaire +4 more sources