Non-Periodic Finite-Element Formulation of Orbital-Free Density Functional Theory
We propose an approach to perform orbital-free density functional theory calculations in a non-periodic setting using the finite-element method. We consider this a step towards constructing a seamless multi-scale approach for studying defects like vacancies, dislocations and cracks that require quantum mechanical resolution at the core and are sensitive to long range continuum stresses. In this paper, we describe a local real space variational formulation for orbital-free density functional theory, including the electrostatic terms and prove existence results. We prove the convergence of the finite-element approximation including numerical quadratures for our variational formulation. Finally, we demonstrate our method using examples.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 909627
- Report Number(s):
- UCRL-JRNL-225156; JMPSA8; TRN: US200723%%86
- Journal Information:
- Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 4; ISSN 0022-5096
- Country of Publication:
- United States
- Language:
- English
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