Development of accurate anharmonic vibrational state theory using a novel vibrational coordinate based on backflow transformation
Kiriko Ishii, M Tashikawa, Yukiumi Kita
Synopsis The anharmonic vibrational state theory based on quantum Monte Carlo method is one of the most accurate methods to solve a vibrational Schrödinger equation of molecular systems. In anharmonic vibrational state analyses, one should take account of the inter-mode couplings, which cannot be included by the conventional normal mode coordinates only. In this study, thus, we have developed a novel vibrational coordinate based on backflow transformation which enable us to take correlation effects in quantum many-body systems directly.
Journal of Physics Conference Series•Jan 1, 2020•0 citations