Conjugate-Gradient Optimization Method for Orbital-free Density Functional Calculations

Abstract

Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical numerical methodology. In this paper, we developed a new conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the new method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent ETF problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster,$\mr{Na}_{216}$, with a local pseudopotential demonstrate that the method is accurate and efficient.

7 pages, 4 figures

References in corpus (4)

• The Droplet State and the Compressibility Anomaly in Dilute 2D Electron Systems
• Interactions in Chaotic Nanoparticles: Fluctuations in Coulomb Blockade Peak Spacings
• Semiclassical Density Functional Theory: Strutinsky Energy Corrections in Quantum Dots
• Spin and Conductance-Peak-Spacing Distributions in Large Quantum Dots: A Density Functional Theory Study

Cited by in corpus (13)

• DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations
• ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
• Augmented Lagrangian formulation of Orbital-Free Density Functional Theory
• Nonlinear instability of density-independent orbital-free kinetic energy functionals
• Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals
• Leading gradient correction to the kinetic energy for two-dimensional fermion gases
• Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional
• Landau Fermi Liquid Picture of Spin Density Functional Theory: Strutinsky Approach to Quantum Dots
• Scrambling and Gate Effects in Realistic Quantum Dots
• Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
• Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
• Interactions and Broken Time-Reversal Symmetry in Chaotic Quantum Dots
• Characterizing multielectron dynamics during recollision