A parallel implementation of the Car-Parrinello method by orbital decomposition

Abstract We have implemented the first-principles molecular dynamics algorithm of Car and Parrinello to take advantage of the currently available and emerging class of parallel supercomputers. Computations involving different orbitals are largely carried out in parallel. The communications intensive orthonormalization has been implemented in a way that maintains equal load balancing and takes advantage of nearly the full communications bandwidth, even on computers with a low degree of connectivity, such as the mesh communications architecture. Performance statistics on the Touchstone Delta computer and comparison with the performance of an optimized code running on the Cray Y-MP are presented.

[1]  D. R. Hamann,et al.  Pseudopotentials that work: From H to Pu , 1982 .

[2]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[3]  Nino Boccara,et al.  Simple molecular systems at very high density , 1989 .

[4]  S. Nosé.  A molecular dynamics method for simulations in the canonical ensemble , 1984 .

[5]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[6]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[7]  B. Alder,et al.  THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .

[8]  Mike C. Payne,et al.  Large-scale ab initio total energy calculations on parallel computers , 1992 .

[9]  Nelson,et al.  Plane-wave electronic-structure calculations on a parallel supercomputer. , 1993, Physical review. B, Condensed matter.

[10]  Lin,et al.  Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations. , 1991, Physical review. B, Condensed matter.

[11]  Marvin L. Cohen.  Application of the Pseudopotential Model to Solids , 1984 .

[12]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[13]  Larson,et al.  Ab initio theory of the Si(111)-(7 x 7) surface reconstruction: A challenge for massively parallel computation. , 1992, Physical review letters.

[14]  Leonard Kleinman,et al.  Efficacious Form for Model Pseudopotentials , 1982 .