Acceleration of Self-Consistent Field Convergence in Ab Initio Molecular Dynamics Simulation with Multiconfigurational Wave Function

作者：Okoshi Masaki^*; Nakai Hiromi

来源：Journal of Computational Chemistry, 2014, 35(20): 1473-1480.

DOI：10.1002/jcc.23617

• ab initio molecular dynamics simulation
• acceleration technique
• self-consistent field convergence
• multiconfigurational wave function theory
• Lagrange interpolation technique

The Lagrange interpolation of molecular orbital (LIMO) method, which reduces the number of self-consistent field iterations in ab initio molecular dynamics simulations with the Hartree-Fock method and the Kohn-Sham density functional theories, is extended to the theory of multiconfigurational wave functions. We examine two types of treatments for the active orbitals that are partially occupied. The first treatment, as denoted by LIMO(C), is a simple application of the conventional LIMO method to the union of the inactive core and the active orbitals. The second, as denoted by LIMO(S), separately treats the inactive core and the active orbitals. Numerical tests to c

• 出版日期2014-7-30