Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization

We propose a novel acceleration method for self-consistent-field (SCF) calculations in direct ab initio molecular dynamics/Monte Carlo (AIMD/AIMC) simulations and geometry optimization. This acceleration method, which is called LSMO, predicts an initial guess of the SCF by using the geometric information with the least-squares technique. Numerical tests confirm the effectiveness and feasibility of the LSMO method.