Towards scalable electronic structure calculations for alloys

Conference · Wed Jun 01 04:00:00 EDT 1994

OSTI ID:10158810

Stocks, G M; Nicholson, D M.C.; Wang, Y; Shelton, W A ^[1]; Szotek, Z; Temmermann, W M ^[2]

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1. Oak Ridge National Lab., TN (United States)
2. Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

A new approach to calculating the properties of large systems within the local density approximation (LDA) that offers the promise of scalability on massively parallel supercomputers is outlined. The electronic structure problem is formulated in real space using multiple scattering theory. The standard LDA algorithm is divided into two parts. Firstly, finding the self-consistent field (SCF) electron density, Secondly, calculating the energy corresponding to the SCF density. We show, at least for metals and alloys, that the former problem is easily solved using real space methods. For the second we take advantage of the variational properties of a generalized Harris-Foulkes free energy functional, a new conduction band Fermi function, and a fictitious finite electron temperature that again allow us to use real-space methods. Using a compute-node {R_arrow} atom equivalence the new method is naturally highly parallel and leads to O(N) scaling where N is the number of atoms making up the system. We show scaling data gathered on the Intel XP/S 35 Paragon for systems up to 512-atoms/simulation cell. To demonstrate that we can achieve metallurgical-precision, we apply the new method to the calculation the energies of disordered CuO{sub 0.5}Zn{sub 0.5} alloys using a large random sample.

• Research Organization: Oak Ridge National Lab., TN (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC05-84OR21400
• OSTI ID: 10158810
• Report Number(s): CONF-940456--20; ON: DE94013619
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104
665000
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
99 GENERAL AND MISCELLANEOUS
990200
ALGORITHMS
ALLOYS
COMPUTER CALCULATIONS
COPPER ALLOYS
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY
MATHEMATICS AND COMPUTERS
MULTIPLE SCATTERING
PARALLEL PROCESSING
PHYSICAL PROPERTIES
PHYSICS OF CONDENSED MATTER
SELF-CONSISTENT FIELD
ZINC ALLOYS