Non-Periodic Finite-Element Formulation of Orbital-Free Density Functional Theory

Abstract

We propose an approach to perform orbital-free density functional theory calculations in anon-periodic setting using the finite-element method. We consider this a step towards constructing a seamless multi-scale approach for studying defects like vacancies, dislocationsand cracks that require quantum mechanical resolution at the core and are sensitive to longrange continuum stresses. In this paper, we describe a local real space variational formulation for orbital-free density functional theory, including the electrostatic terms and proveexistence results. We prove the convergence of the finite-element approximation includingnumerical quadratures for our variational formulation. Finally, we demonstrate our methodusing examples.

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Document Details

Document Type
Technical Report
Publication Date
Sep 13, 2006
Accession Number
AD1132660

Entities

People

  • Jaroslaw Knap
  • Kaushik Bhattacharya
  • Michael Ortiz
  • Vikram Gavini

Organizations

  • California Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Atoms
  • Bulk Modulus
  • Computational Chemistry Methods
  • Computational Science
  • Computations
  • Coordinate Systems
  • Density Functional Theory
  • Diatomic Molecules
  • Electron Density
  • Electron Gas
  • Electrons
  • Elements
  • Equations
  • Finite Element Analysis
  • Ground State
  • Kinetic Energy
  • Materials
  • Materials Science
  • Mathematical Analysis
  • New York
  • Plane Waves
  • Simulations
  • Subatomic Particles
  • Topology

Readers

  • Calculus or Mathematical Analysis
  • Computational Fluid Dynamics (CFD)
  • Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)

Technology Areas

  • Quantum Computing
  • Space