Results 41 to 50 of about 10,400,724 (310)

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

Molecular Density Functional Theory of Water [PDF]

The Journal of Physical Chemistry Letters, 2013
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical) molecular density functional theory (MDFT) of water that is derived from first principles and is based on two classical
Jeanmairet, Guillaume, Levesque, Maximilien, Vuilleumier, Rodolphe, Borgis, Daniel   +3 more
openaire   +5 more sources

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

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

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

Dynamical density functional theory for circle swimmers

New Journal of Physics, 2017
The majority of studies on self-propelled particles and microswimmers concentrates on objects that do not feature a deterministic bending of their trajectory.
Christian Hoell, Hartmut Löwen, Andreas M Menzel   +2 more
doaj   +1 more source