Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] afbr_v1_0.tar.gz(1354 Kbytes) | ||
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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_0Distribution 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. | ||

Classification: 7.3. | ||

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). | ||

Solution method: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. | ||

Restrictions: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. | ||

Running time:Problem dependent. Timing results for selected examples provided in the paper. |

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