scientific article; zbMATH DE number 5371722

MaRDI QIDQ3538692zbMATH OpenFDO

Authors Carlos J. García-Cervera

Publication date 24 November 2008

zbMATH Keywords

constrained optimizationdensity functional theoryenergy minimization methodfinite differencesnumerical examplessecond order quasilinear elliptic equationThomas-Fermi-von Weizsäcker energy functionaltruncated Newton methodWang-Teter correction

Mathematics Subject Classification ID

Nonlinear boundary value problems for linear elliptic equations (35J65) Finite difference methods for boundary value problems involving PDEs (65N06) Energy minimization in equilibrium problems in solid mechanics (74G65) Optimization problems in optics and electromagnetic theory (78M50)

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Cited in

(22)

• Non-periodic finite-element formulation of orbital-free density functional theory
• Tests and applications for atoms of an optimized semiexplicit density functional method
• Orbital-free spherical density functional theory
• ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
• Issues and challenges in orbital-free density functional calculations
• Hybridized kinetic energy functional for orbital-free density functional method
• Higher-order adaptive finite-element methods for orbital-free density functional theory
• Convergence stability and estimator in orbital free electronic structure calculation on a grid at finite temperature
• Augmented Lagrangian formulation of orbital-free density functional theory
• Chapter 4: An orbital free ab initio method: applications to liquid metals and clusters
• Chapter 7: Shell-correction and orbital-free density-functional methods for finite systems
• scientific article; zbMATH DE number 7406786 (Why is no real title available?)
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• A proximal gradient method for ensemble density functional theory
• CONUNDrum: a program for orbital-free density functional theory calculations
• DoNOF: an open-source implementation of natural-orbital-functional-based methods for quantum chemistry
• Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
• Orbital-free density functional theory: Differences and similarities between electronic and nuclear systems
• Numerical computation of the half Laplacian by means of a fast convolution algorithm
• A fast convolution method for the fractional Laplacian in \(\mathbb{R}\)
• Higher-order finite-difference formulation of periodic orbital-free density functional theory
• Nonuniqueness in defining the polarization: nonlocal surface charges and the electrostatic, energetic, and transport perspectives

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