56 citations · 352 across the 21 of their papers we have counts for
10 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…