Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals.

ABSTRACT: We present a code modularization approach to design efficient and massively parallel cubic- and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization method, in which linear algebra and parallelization issues are handled via external libraries, is demonstrated in the SIESTA code. The distributed block compressed sparse row (DBCSR) and scalable linear algebra package (ScaLAPACK) libraries are used for algebraic operations with sparse and dense matrices, respectively. The MatrixSwitch and libOMM libraries, recently developed within the Electronic Structure Library, facilitate switching between different matrix formats and implement the energy minimization. We show results comparing the performance of several

SUBMITTER: Lebedeva IV 

PROVIDER: S-EPMC10130719 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature