# Ab initio </i> electronic structure calculations using a real-space Chebyshev-filtered subspace Iteration method.

### Abstract

Ab initio electronic structure calculations within Kohn-Sham density functional theory requires a solution of the Kohn-Sham equation. However, the traditional self-consistent field (SCF) approach of solving the equation using iterative diagonalization exhibits an inherent cubic scaling behavior and becomes prohibitive for large systems. The Chebyshev-filtered subspace iteration (CheFSI) method holds considerable promise for large-system calculations by substantially accelerating the SCF procedure. Here, we employed a combination of the real space finite-difference formulation and CheFSI to solve the Kohn-Sham equation and implemented this approach in Ab initio Real-space Electronic Structure (ARES) software in a multi-processor, parallel environment. An improved scheme was proposed to generate the initial subspace of Chebyshev filtering in ARES efficiently, making it suitable for large-scale simulations. The accuracy, stability, and efficiency of the ARES software were illustrated by simulations of large-scale crystalline systems containing thousands of atoms.

### Links

### Authors+Show Affiliations

,Jilin University, Changchun, 130012, CHINA.

,Jilin University, Changchun, Jilin, CHINA.

,Jilin University, Changchun, Jilin, CHINA.

,Jilin University, Changchun, Jilin, CHINA.

,Jilin University, Changchun, 130012, CHINA.

,Jilin University, Changchun, Jilin, CHINA.

,State Key Lab of Superhard Materials & Innovation Center of Computational Physics Methods and Software, College of Physics, Jilin University, Changchun, Jilin, CHINA.

State Key Lab of Superhard Materials & Innovation Center of Computational Physics Methods and Software, College of Physics, Jilin University, Changchun, Jilin, CHINA.

### Source

### Pub Type(s)

Journal Article### Language

eng

### PubMed ID

31207590

### Citation

*Journal of Physics. Condensed Matter : an Institute of Physics Journal,*2019.

*J Phys Condens Matter*. 2019.

*Journal of Physics. Condensed Matter : an Institute of Physics Journal,*doi:10.1088/1361-648X/ab2a63.

*J Phys Condens Matter.*2019 Jun 17; PubMed PMID: 31207590.