28 citations · 184 across the 18 of their papers we have counts for
13 papers · 1 filter
Total Angular Momentum Conservation in Ehrenfest Dynamics with a Truncated Basis of Adiabatic States
Zhen Tao, Xuezhi Bian, Yanze Wu +3
We show that standard Ehrenfest dynamics does not conserve linear and angular momentum when using a basis of truncated adiabatic states. However, we also show that previously propo…
Linear and Angular Momentum Conservation in Surface Hopping Methods
Yanze Wu, Jonathan Rawlinson, Robert G. Littlejohn +1
We demonstrate that, for systems with spin-orbit coupling and an odd number of electrons, the standard fewest switches surface hopping (FSSH) algorithm does not conserve the total…
Surface Hopping, Electron Translation Factors, Electron Rotation Factors, Momentum Conservation, and Size Consistency
Vishikh Athavale, Xuezhi Bian, Zhen Tao +5
For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus,…
Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
Xuezhi Bian, Zhen Tao, Yanze Wu +3
We prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnet…
Representation and Conservation of Angular Momentum in the Born-Oppenheimer Theory of Polyatomic Molecules
Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
This paper concerns the representation of angular momentum operators in the Born-Oppenheimer theory of polyatomic molecules and the various forms of the associated conservation law…
The Parallel-Transported (Quasi)-Diabatic Basis
Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
This article concerns the use of parallel transport to create a diabatic basis. The advantages of the parallel-transported basis include the facility with which Taylor series expan…
Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method
Xuezhi Bian, Yanze Wu, Jonathan Rawlinson +2
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are complete…
A Phase-Space Semiclassical Approach for Modeling Nonadiabatic Nuclear Dynamics with Electronic Spin
Yanze Wu, Xuezhi Bian, Jonathan Rawlinson +2
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. H…
The rovibrational Aharonov-Bohm effect
Jonathan I. Rawlinson, Csaba Fábri, Attila G. Császár
Another manifestation of the Aharonov-Bohm effect is introduced to chemistry, in fact to nuclear dynamics and high-resolution molecular spectroscopy. As demonstrated, the overall r…
Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane
Jonathan I. Rawlinson, Csaba Fábri, Attila G. Császár
A new one-dimensional model is proposed for the low-energy vibrational quantum dynamics of CH5+ based on the motion of an effective particle confined to a 60-vertex graph …
The bohmion method in nonadiabatic quantum hydrodynamics
Darryl D. Holm, Jonathan I. Rawlinson, Cesare Tronci
Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the rec…
Regularized Born-Oppenheimer molecular dynamics
Jonathan I. Rawlinson, Cesare Tronci
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a va…
Quantum graph model for rovibrational states of protonated methane
J. I. Rawlinson
We extend the quantum graph model for the protonated methane (CH5+) molecular ion, allowing for orientational degrees of freedom. This enables us to compute J>0 rovibrational state…