Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] afbr_v1_0.tar.gz(1354 Kbytes)|
|Manuscript Title: SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory. Part II: Periodic systems|
|Authors: Swarnava Ghosh, Phanish Suryanarayana|
|Program title: SPARC|
|Catalogue identifier: AFBR_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 216(2017)109|
|Programming language: C/C++.|
|Computer: Any system with C/C++ compiler.|
|Operating system: Linux.|
|RAM: Problem dependent. Ranges from 80 GB to 800 GB for a system with 2500 electrons.|
|Keywords: Electronic structure, Finite-differences, Electrostatics, Atomic forces, Parallel computing.|
External routines: PETSc 3.5.3 (http://www.mcs.anl.gov/petsc), MKL 11.2 (https://software.intel.com/en-us/intel-mkl), and MVAPICH2 2.1 (http://mvapich.cse.ohio-state.edu/).
Does the new version supersede the previous version?: Yes
Nature of problem:
Calculation of the electronic and structural ground-states in the framework of Kohn-Sham Density Functional Theory (DFT).
High-order finite-difference discretization. Local reformulation of the electrostatics in terms of the electrostatic potential and pseudocharge densities. Calculation of the electronic ground-state using the Chebyshev polynomial filtered self-consistent field iteration in conjunction with Anderson extrapolation/mixing. Evaluation of boundary conditions on the electrostatic potential for isolated clusters through a truncated multipole expansion. Integration over the Brillouin zone for periodic systems using the Monkhorst-Pack grid. Reformulation of the non-local component of the force. Geometry optimization using the Polak-Ribiere variant of non-linear conjugate gradients with secant line search.
Reasons for new version:
To enable the study of periodic systems using SPARC.
Summary of revisions:
Incorporated the ability to handle periodic boundary conditions and Brillouin zone integration.
System size less than ~4000 electrons. Local Density Approximation (LDA). Troullier-Martins pseu-dopotentials without relativistic or non-linear core corrections. Domain has to be cuboidal. Same finite-difference grid spacing in all three directions.
Problem dependent. Timing results for selected examples provided in the paper.
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