+ Site Statistics

+ Search Articles

+ Subscribe to Site Feeds

Most Shared

PDF Full Text

+ PDF Full Text

Request PDF Full Text

+ Follow Us

Follow on Facebook

Follow on Twitter

Follow on LinkedIn

+ Translate

+ Recently Requested

Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function

Okoshi, M.; Nakai, H.

Journal of Computational Chemistry 35(20): 1473-1480

2014

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 compare the two treatments clarify that LIMO(S) is superior to LIMO(C). Further applications of LIMO(S) to various systems demonstrate its effectiveness and robustness.

Related references