Results 31 to 40 of about 393,647 (311)

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, Masahiko Higuchi, Katsuhiko Higuchi   +2 more
doaj   +1 more source

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
core   +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, Yunus A. Kinkhabwala, Jeffrey Silver, Itai Cohen, T. A. Arias   +4 more
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, Joseph J. Marziale, James Chen   +2 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., Etinski Mihajlo R., Ristić Miroslav M.   +2 more
doaj   +1 more source

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, Adeleke, Adebayo A, Dale, Stephen G, Kyle R. Bryenton, Johnson, Erin R, Adebayo A. Adeleke, Stephen G. Dale, Erin R. Johnson   +7 more
core   +1 more source

Constrained Density Functional Theory [PDF]

Chemical Reviews, 2011
National Science Foundation (U.S.) (Grant CHE-1058219)
Kaduk, Benjamin James, Kowalczyk, Timothy Daniel, Van Voorhis, Troy   +2 more
openaire   +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

A checkup on density functional theory [PDF]

Science, 2017
Theoretical Chemistry Density functional theory has extended the reach of computational chemistry to a large range of compounds that were previously intractable to simulation. However, a recent study on a test set of neutral and charged atoms suggested that new functionals have lately been targeting more accurate energy calculations at the expense of ...
openaire   +2 more sources

Partition density-functional theory [PDF]

Physical Review A, 2010
Revised version.
Elliott, Peter, Burke, Kieron, Cohen, Morrel H., Wasserman, Adam   +3 more
openaire   +2 more sources