Work

Discrete discontinuous basis projection method for large-scale electronic structure calculations

Year: 2018

Type: article

Abstract: We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient, systematically improvable, discontinuous basis spanning the occupied subspace and project the real-space Hamiltonian onto the span. In calculations on a range of systems, we find that accurate energies and forces are obtained with 8-25 basis functions per atom, reducing the dimension of the associated real-space eigenproblems by 1-3 orders of magnitude.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.5037794

Authors: Qimen Xu, Phanish Suryanarayana, John E. Pask

Institutions: Lawrence Livermore National Laboratory, Georgia Institute of Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green