A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.

ABSTRACT: We introduce a new hybrid molecular orbital/density-functional modified divide-and-conquer (mDC) approach that allows the linear-scaling calculation of very large quantum systems. The method provides a powerful framework from which linear-scaling force fields for molecular simulations can be developed. The method is variational in the energy, and has simple, analytic gradients and essentially no break-even point with respect to the corresponding full electronic structure calculation. Furthermore, the new approach allows intermolecular forces to be properly balanced such that non-bonded interactions can be treated, in some cases, to much higher accuracy than the full calculation. The approach is illustrated using the second-order self-consistent charge density-functional tight-binding model

SUBMITTER: Giese TJ 

PROVIDER: S-EPMC3694615 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature