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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… 
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… 
2016
2016
Energetics of intrinsic point defects in aluminium via orbital-free density functional theory
Abstract The formation and migration energies for various point defects, including vacancies and self-interstitials, in aluminium… 
2015
2015
Fisher and Shannon information in orbital-free density functional theory
The Euler equation of the orbital-free density functional theory is formulated with the specific Shannon and Fisher information… 
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
Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions
Orbital-free density functional theory OF-DFT is a firstprinciples quantum mechanics method that can be formulated to scale… 
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