Results 1 to 10 of about 2,870,671 (335)
Combining Density Functional Theory and Density Matrix Functional Theory [PDF]
Physical Review A, 2010 We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density functional with a long-range density-matrix functional.
Pernal, Katarzyna +2 more
arxiv +8 more sources
Density functional theory: An introduction [PDF]
American Journal of Physics, 2000 Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often considered too
Nathan Argaman, Guy Makov
core +7 more sources
Perspective on density functional theory [PDF]
The Journal of Chemical Physics, 2012 Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.
Burke, Kieron
core +6 more sources
Nuclear density functional theory [PDF]
Advances in Physics: X, 2020 The goal of nuclear structure physics is to provide a complete understanding of the static properties of atomic nuclei, their excitation spectra, their response to external fields and their decays.
G. Colò
doaj +4 more sources
Entropic Density Functional Theory
Entropy, 2023 A formulation of density functional theory (DFT) is constructed as an application of the method of maximum entropy for an inhomogeneous fluid in thermal equilibrium. The use of entropy as a systematic method to generate optimal approximations is extended
Ahmad Yousefi, Ariel Caticha
doaj +4 more sources
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
Pharmaceuticals, 2022 The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness ...
Paul Geerlings
doaj +3 more sources
Current Densities in Density Functional Theory [PDF]
Physical Review A, 2013 It is well known that any given density rho(x)can be realized by a determinantal wave function for N particles. The question addressed here is whether any given density rho(x) and current density j(x) can be simultaneously realized by a (finite kinetic ...
Lieb, Elliott H., Schrader, Robert
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Spin in Density-Functional Theory [PDF]
International Journal of Quantum Chemistry, 2012 The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry.
Aquino +142 more
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Density functional theory of electrowetting [PDF]
Physical Review E, 2014 The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting.
Bier, Markus, Ibagon, Ingrid
core +3 more sources
Pair densities in density functional theory [PDF]
Multiscale Modeling & Simulation, 2015 The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models.
Chen, Huajie, Friesecke, Gero
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