Name
Title | ||
|---|---|---|
Parallelization of a Density Functional Program for Monte-Carlo Simulation of Large Molecules |
Abstract | ||
|---|---|---|
A first-principles program designed to compute, among other quantum-mechanical observables, the total energy of a given molecule, is efficiently parallelized using MPI as the underlying communication layer. The resulting program fully distributes CPU and memory among the available processes, making it possible to perform large-scale Monte-Carlo Simulated Annealing computations of very large molecules, exceeding the limits usually attainable by similar programs. |
Year | DOI | Venue |
|---|---|---|
2000 | 10.1007/3-540-44942-6_19 | VECPAR |
Keywords | Field | DocType |
underlying communication layer,similar program,large molecule,density functional program,quantum-mechanical observables,first-principles program,available process,total energy,large molecules,resulting program,monte-carlo simulated annealing computation,monte-carlo simulation,first principle,program design,quantum mechanics,monte carlo simulation | Simulated annealing,Monte Carlo method,Observable,Computer science,Molecule,Parallel computing,Communication layer,Computation | Conference |
Volume | ISSN | ISBN |
1981 | 0302-9743 | 3-540-41999-3 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Jorge M. Pacheco | 1 | 91 | 24.30 |
| José Luís Martins | 2 | 0 | 0.34 |