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Manuscript Title: QSATS: MPI-driven quantum simulations of atomic solids at zero temperature | ||

Authors: Robert J. Hinde | ||

Program title: QSATS | ||

Catalogue identifier: AEJE_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 182(2011)2339 | ||

Programming language: Fortran 77. | ||

Computer: QSATS should execute on any distributed parallel computing system that has the Message Passing Interface (MPI) [1] libraries installed. | ||

Operating system: Unix or Linux. | ||

Has the code been vectorised or parallelized?: Yes, parallelised using MPI [1]. | ||

RAM: The memory requirements of QSATS depend on both the number of atoms in the crystal and the number of replicas in the variational path integral chain. For parameter sets A and C (described in the long write-up), approximately 4.5 Mbytes and 12 Mbytes, respectively, are required for data storage by QSATS (exclusive of the executable code). | ||

Keywords: quantum Monte Carlo, quantum solids. | ||

PACS: 67.80.-s, 02.70.Ss. | ||

Classification: 7.7, 16.13. | ||

External routines: Message Passing Interface (MPI) [1] | ||

Nature of problem:QSATS simulates the quantum mechanical ground state for a monatomic crystal characterized by large-amplitude zero point motions of individual (distinguishable) atoms around their nominal lattice sites. | ||

Solution method:QSATS employs variational path integral quantum Monte Carlo techniques to project the system's ground state wave function out of a suitably-chosen trial wave function. | ||

Restrictions:QSATS neglects quantum statistical effects associated with the exchange of identical particles. As distributed, QSATS assumes that the potential energy function for the crystal is a pairwise additive sum of atom-atom interactions. | ||

Additional comments:An auxiliary program, ELOC, is provided that uses the output generated by QSATS to compute both the crystal's ground state energy and the expectation value of the crystal's potential energy. End users can modify ELOC as needed to compute the expectation value of other coordinate-space observables. | ||

Running time:QSATS requires roughly three hours to run a simulation using parameter set A on a cluster of 12 Xeon processors with clock speed 2.8 GHz. Roughly 15 hours are needed to run a simulation using parameter set C on the same cluster. | ||

References: | ||

[1] | For information about MPI, visit http://www.mcs.anl.gov/mpi/ |

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