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- Title
Quantum simulation of non-Born–Oppenheimer dynamics in molecular systems by path integrals.
- Authors
Datta, Sumita
- Abstract
A numerical algorithm based on the probabilistic path integral approach for solving Schrödinger equation has been devised to treat molecular systems without Born–Oppenheimer approximation in the nonrelativistic limit at zero temperature as an alternative to conventional variational and perturbation methods. Using high-quality variational trial functions and path integral method based on generalized Feynman–Kac method, we have been able to calculate the non-Born–Oppenheimer energy for hydrogen molecule for the X 1 Σ g 1 state and hydrogen molecular ion. Combining these values and the value for ionization potential for atomic hydrogen, the dissociation energy and ionization potential for hydrogen molecules have been determined to be 36 113.672(3) cm − 1 and 124 446.066(10) cm − 1 , respectively. Our results favorably compare with other theoretical and experimental results and thus show the promise of being a nonperturbative alternative for testing fundamental physical theories.
- Subjects
PATH integrals; MOLECULAR dynamics; IONIZATION energy; BORN-Oppenheimer approximation; HYDROGEN as fuel; ATOMIC hydrogen; SCHRODINGER equation; HARTREE-Fock approximation
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, Vol 38, Issue 23, p1
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979224503132