A Parallel Orbital-Updating Approach for Electronic Structure Calculations

2014/05/01 by Xiaoying Dai, Xingao Gong, Dai, Xiaoying +5 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #35Q55 #65N25 #65N30 #65N50 #81Q05 #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials #FOS: Mathematics #FOS: Physical sciences #Mathematical Physics (math-ph) #Numerical Analysis (math.NA)

paper · pdf · doi:10.48550/arxiv.1405.0260

openalex publication_date 2014/05/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective potential. With this new approach, the solution of the single-particle equation is reduced to some solutions of independent linear algebraic systems and a small scale algebraic problem. It is demonstrated by our numerical experiments that this new approach is quite efficient for full-potential calculations for a class of molecular systems.

Citations

• Projector augmented-wave method
• Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Cited by

• Convergence of the adaptive finite element discretization based parallel orbital-updating method for eigenvalue problems

Related

• A Parallel Orbital-updating Based Optimization Method for Electronic Structure Calculations
• Numerical Analysis of the Parallel Orbital-Updating Approach for Eigenvalue Problems
• Linear Algebra and Charge Self-consistent Tight-binding Method for Large-scale Electronic Structure Calculations
• General atomic and molecular electronic structure system
• Pole expansion for solving a type of parametrized linear systems in electronic structure calculations