Quantum dynamics with ab initio potentials
نویسندگان
چکیده
First Page
منابع مشابه
Quantum dynamics from ab initio points
In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data are Ðrst generated from quantum chemistry programs on a coarse numerical grid and a quantum dynamics calculation is then carried out using data from these grids. A crucial step in the success of this method...
متن کاملAb initio quantum dynamics using coupled-cluster.
The curse of dimensionality (COD) limits the current state-of-the-art ab initio propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize...
متن کاملAB INITIO QUANTUM CHEMICAL STUDIES IN CTAB
Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...
متن کاملAb Initio Molecular Dynamics with Quantum Monte Carlo
Quantum Monte Carlo (QMC) is one of the most accurate electronic structure methods for ab initio many-body calculations in a broad range of electronic systems. Thanks to fast evolving massively parallel computers, much larger simulations of realistic systems become affordable. We have developed an ab initio simulation scheme at finite temperature based on molecular dynamics (MD) and QMC during ...
متن کاملAb Initio Method for Obtaining Exactly Solvable Quantum Mechanical Potentials
The shape invariance condition is the integrability condition in supersymmetric quantum mechanics (SUSYQM). It is a difference-differential equation connecting the superpotential W and its derivative at two different values of parameters. We show that this difference equation is equivalent to a non-linear partial differential equation whose solutions are translational shape invariant superpoten...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0066234