Ab initio molecular dynamics with an orbital-free density functional

摘要: A scheme for ab initio simulations of extended systems, which involves the use electron density as basic variable, is discussed. The form kinetic energy functional chosen to incorporate several exact limits (uniform system, linear response and rapidly varying density) while rest exactly same in a Kohn-Sham calculation with local approximation. authors' show that sodium present yields high-quality results fraction time required an orbital-based functional. electronic part algorithm scales linearly system size. An analysis stability method made, leads criteria selecting non-physical parameters so maximize computational efficiency.