Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels

Abstract

Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for large-scale calculations, most of those nonlocal KEDFs designed for the extended systems cannot be directly applied to isolated systems. In this manuscript, we proposed a generalized scheme to construct nonlocal KEDFs via the local density approximation kernels and construct a family of KEDFs for simulations of isolated systems within orbital-free density functional theory. The performance of KEDFs has been demonstrated by several clusters encompassing Mg, Si and GaAs. The results show that our constructed KEDFs can achieve high numerical accuracy and stability for random clusters, therefore, making orbital-free density functional theory accessible for practical simulations of isolated systems.

arXiv comment16 pages, 4 figures

References in corpus (15)

• CALYPSO: a method for crystal structure prediction
• Crystal Structure Prediction via Particle Swarm Optimization
• An exact Coulomb cutoff technique for supercell calculations
• A Simple Generalized Gradient Approximation for the Non-interacting Kinetic Energy Density Functional
• SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
• Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
• Nonlocal Kinetic Energy Functionals By Functional Integration
• Orbital-Free Molecular Dynamics Simulations of Melting in Na8 and Na20: Melting in Steps
• ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
• Kinetic Energy Density Study of Some Representative Semilocal Kinetic Energy Functionals
• Orbital-Free DFT Correctly Models Quantum Dots When Asymptotics, Nonlocality and Nonhomogeneity Are Accounted For
• Kinetic energy density functionals for non-periodic systems
• Augmented Lagrangian formulation of Orbital-Free Density Functional Theory
• Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules
• An orbital-free molecular dynamics study of melting in K_20, K_55, K_92, K_142, Rb_55 and Cs_55 clusters

Cited by in corpus (6)

• DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations
• Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory
• An Efficient DFT Solver for Nanoscale Simulations and Beyond
• Coupled Maxwell and Time-Dependent Orbital Free Density Functional Calculations
• Truncated Non-Local Kinetic Energy Density Functionals for Simple Metals and Silicon
• Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems