Answers are grounded in this paper and cite their sources.
A detailed description for a density-functional molecular-dynamics (DF-MD) method is presented. The method enables us to carry out first-principles MD simulations. Several aspects on the physical background and numerical implications are discussed by comparing the DF-MD method with standard local-density electronic-structure calculation methods and by demonstrating some small-scale simulations. Recent applications of the method to molecules, microclusters, surfaces and solids are briefly reviewed.
No takes yet. Share an insight, caveat, or question.
Oguchi et al. (1991) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: