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Orbital-free density functional theory

In computational chemistry, orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is… 
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Broader (2)

Computational chemistryDensity functional theory
Electronic densityElectronic structureKohn–Sham equationsThomas–Fermi model

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
Orbital-free density functional theory with atom-centered density matrices
Orbital-free density functional theory (OFDFT) is one of the most computationally efficient methods for performing electronic… 
2018
2018
Jellium with gap model applied to Orbital-Free Density Functional Theory
We construct a non-local kinetic energy functional having a density-independent kernel based on the linear response of the… 
2018
2018
Semilocal Pauli kinetic functional: Towards efficient orbital-free density functional theory calculations of solids
We introduce a simple non-empirical semilocal approximation for the Pauli kinetic energy functional. When applied in orbital-free… 
2017
2017
Influence of interface interaction on the moiré superstructures of graphene on transition-metal substrates
The formation of moire superstructures between graphene and its underlying substrate has attracted significant attention because… 
2015
2015
Orbital-free Density-Functional Theory in a Finite Element Basis
In this work, we have implemented an orbital-free density functional theory (OF-DFT) solver using the finite element method. In… 
2014
2014
Monte Carlo tests of Orbital-Free Density Functional Theory
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the… 
2013
2013
Mechanical properties of lightweight metals from first principles orbital-free density functional theory
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2013
2013
Dynamic response of silicon nanostructures at finite frequency: An orbital-free density functional theory and non-equilibrium Green's function study
Orbital-free density functional theory (OFDFT) replaces the wavefunction in the kinetic energy by an explicit energy functional… 
2010
2010
Unconventional Approach to Orbital-Free Density Functional Theory Derived from a Model of Extended Electrons
An equation proposed by Levy, Perdew and Sahni (Phys. Rev. A 30:2745, 1984) is an orbital-free formulation of density functional… 
2008
2008
Erratum: Prediction of Dislocation Nucleation during Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-Continuum Method
∗Received by the editors June 16, 2008; accepted for publication June 23, 2008; published electronically October 17, 2008. http… 
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