Results 51 to 60 of about 10,398,409 (310)

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   +3 more sources

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

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 Theory and the Kohn–Sham Equation

, 2010
The basic formulas of density functional theory (DFT) are derived, together with a discussion about the form and accuracy of different approximations to the energy functional used in DFT.
Mebarek Alouani, Oleksiy Grechnyev, Wills, John M.,, Eriksson, Olle,, Per Andersson, Anna Delin, Delin, Anna,, Olle Eriksson, Grechnyev, Oleksiy,, John M. Wills, Alouani, Mebarek,, Andersson, Per,   +11 more
core   +1 more source

Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method [PDF]

, 2011
An accurate finite element method is developed for atomic calculations based on density functional theory (DFT) within local density approximation (LDA) and Hartree-Fock (HF) method.
Masayuki Toyoda, Taisuke Ozaki, Ozaki, Taisuke, Toyoda, Masayuki   +3 more
core   +1 more source

Nuclear fission in covariant density functional theory

EPJ Web of Conferences, 2013
The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed.
Afanasjev A.V., Abusara H., Ring P.
doaj   +1 more source

Developments of nuclear orbital-free density functional theory [PDF]

EPJ Web of Conferences
Recent advances of nuclear orbital-free density functional theory (DFT) are reviewed herein. The failure of numerous attempts to develop nuclear orbital-free DFT to capture nuclear quantum shell effects since 1970s has fostered a common misconception ...
Wu Xin-Hui
doaj   +1 more source

GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY

Química Nova, 2022
Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery.
Nosrat Madadi Mahani, Fatemeh Mostaghni, Homa Shafiekhani   +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