Car-Parrinello Methods


Unified Approach for Molecular Dynamics and Density-Functional Theory

Physical Review Letters, 55(22):2471.

Abstract

We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic properties of crystalline silicon within a self-consistent pseudopotential framework.

URL: http://dx.doi.org/10.1103/PhysRevLett.55.2471