Electronic Structure Calculations at Macroscopic Scales using Orbital-free DFT

Abstract

In this chapter we provide an overview of the recently developed coarse-graining technique for orbital-free density functional theory that enables electronic structure calculations on multi-million atoms. The key ideas involved are: (i) a local real-space formulation of orbital-free density functional theory; (ii) a finite element discretization of the formulation; (iii) a systematic means of adaptive coarse-graining of the finite-element basis set using quasi-continuum reduction. The accuracy and effectiveness of the computational technique is demonstrated by studying the energetics of mono- and di-vacancies in multi-million atom aluminum crystals.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
May 25, 2009
Accession Number
AD1172363

Entities

People

  • Balachandran G Radhakrishnan
  • Vikram Gavini

Organizations

  • University of Michigan

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Aluminum
  • Cell Size
  • Computational Complexity
  • Computational Science
  • Density Functional Theory
  • Electron Density
  • Electron Gas
  • Electronic Structure Theory
  • Electrons
  • Elements
  • Equations
  • Free Electrons
  • Ground State
  • Kinetic Energy
  • Materials
  • Molecular Dynamics
  • Plane Waves

Fields of Study

  • Physics

Readers

  • Business Analytics
  • Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Space