Born-Oppenheimer molecular dynamics simulation of pentanoic acid adsorption on α -Al 2 O 3
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.06.038
Abstract: Abstract Adsorption of a single pentanoic acid (C 5 H 10 O 2 ) molecule on (0001) α -Al 2 O 3 in a vacuum was explored with the aid of Born-Oppenheimer molecular dynamics simulations.… read more here.
Keywords: adsorption; surface; pentanoic acid; born oppenheimer ... See more keywords
Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.06.016
Abstract: Abstract Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The… read more here.
Keywords: born oppenheimer; explicitly correlated; non born; magnetic field ... See more keywords
Proton dynamics in crystalline tropolone studied by Born-Oppenheimer molecular simulations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.07.026
Abstract: Abstract Proton dynamics in a tropolone crystal was studied by 2D quantization of nuclear motions using Born-Oppenheimer molecular dynamics. This study presents the characteristics of the conjugated system of O H stretching vibrations in the… read more here.
Keywords: dynamics crystalline; tropolone crystal; proton dynamics; born oppenheimer ... See more keywords
Nonadiabatic Wave Packet Dynamics with Ab Initio Cavity-Born-Oppenheimer Potential Energy Surfaces
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01154
Abstract: Strong coupling of molecules with quantized electromagnetic fields can reshape their potential energy surfaces by forming dressed states. In such a scenario, it is possible to manipulate the dynamics of the molecule and open new… read more here.
Keywords: cavity; cavity born; energy surfaces; nonadiabatic wave ... See more keywords
Entanglement in the Born-Oppenheimer Approximation.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b00959
Abstract: The role of electron-nuclear entanglement on the validity of the Born-Oppenheimer (BO) approximation is investigated. Although nonadiabatic couplings generally lead to entanglement and to a failure of the BO approximation, surprisingly the degree of electron-nuclear… read more here.
Keywords: entanglement born; born oppenheimer; approximation; oppenheimer approximation ... See more keywords
Born–Oppenheimer approximation in optical cavities: from success to breakdown†
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Science"
DOI: 10.1039/d0sc05164k
Abstract: The coupling of a molecule and a cavity induces nonadiabaticity in the molecule which makes the description of its dynamics complicated. For polyatomic molecules, reduced-dimensional models and the use of the Born–Oppenheimer approximation (BOA) may… read more here.
Keywords: approximation optical; born oppenheimer; optical cavities; cavities success ... See more keywords
Atomic-pair theorem for universal matrix representatives of molecules and atomic clusters in non-relativistic Born-Oppenheimer approximation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Mathematical Physics"
DOI: 10.1063/1.5012528
Abstract: The mathematical underpinnings of a universal atomic-pair based approach to ab initio calculations of the electronic wave functions and energies of molecules and other atomic clusters are reported in non-relativistic Born-Oppenheimer approximation. The general approach… read more here.
Keywords: molecules atomic; born oppenheimer; atomic pair; atomic clusters ... See more keywords
The Born–Oppenheimer approach to quantum cosmology
Sign Up to like & getrecommendations! Published in 2021 at "Classical and Quantum Gravity"
DOI: 10.1088/1361-6382/ac0a88
Abstract: The scope of this paper is to compare two different approaches for solving the Wheeler–DeWitt (WDW) equation in the presence of homogeneous matter (inflaton) and perturbations around it. The standard Born–Oppenheimer (BO) decomposition, which consists… read more here.
Keywords: approach quantum; born oppenheimer; cosmology; oppenheimer approach ... See more keywords
Pre–Born-Oppenheimer Dirac-Coulomb-Breit computations for two-body systems
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review A"
DOI: 10.1103/physreva.107.052803
Abstract: The sixteen-component, no-pair Dirac--Coulomb--Breit equation, derived from the Bethe--Salpeter equation, is solved in a variational procedure using Gaussian-type basis functions for the example of positronium, muonium, hydrogen atom, and muonic hydrogen. The $\alpha$ fine-structure-constant dependence… read more here.
Keywords: coulomb breit; pre born; dirac coulomb; born oppenheimer ... See more keywords