Development of accurate anharmonic vibrational state theory using a novel vibrational coordinate based on backflow transformation. Issue 14 (January 2020)

• Record Type: Journal Article
• Authors: Ishii, K; Tashikawa, M; Kita, Y
• Is Part Of: Journal of physics. Volume 1412:Issue 14(2019)
• Publication Date: 2020-01
• Subjects: Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/1412/14/142013
• Languages: English
• ISSNs: 1742-6588

Abstract

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.