Zobrazeno 1 - 10
of 15 322
pro vyhledávání: '"A. Rawlinson"'
Autor:
Bian, Xuezhi, Khan, Cameron, Duston, Titouan, Rawlinson, Jonathan, Littlejohn, Robert G., Subotnik, Joseph E.
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\hat H_{\rm BO}(\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to diagonalize a ph
Externí odkaz:
http://arxiv.org/abs/2407.19313
Autor:
Tao, Zhen, Duston, Titouan, Pei, Zheng, Shao, Yihan, Rawlinson, Jonathan, Littlejohn, Robert, Subotnik, Joseph E.
We show that a phase space electronic Hamiltonian $\hat{H}_{PS}(\mathbf{X},\mathbf{P})$, parameterized by both nuclear position $\mathbf{X}$ and momentum $\mathbf{P}$, can recover not just experimental vibrational circular dichroism (VCD) signals, bu
Externí odkaz:
http://arxiv.org/abs/2407.19257
Publikováno v:
European Urology Open Science, Vol 42, Iss , Pp S28- (2022)
Externí odkaz:
https://doaj.org/article/7c80529c728442d59acab91ab70ec900
Autor:
Duston, Titouan, Tao, Zhen, Bian, Xuezhi, Bhati, Mansi, Rawlinson, Jonathan, Littlejohn, Robert G., Pei, Zheng, Shao, Yihan, Subotnik, Joseph E.
We show empirically that a phase-space non-Born-Oppenheimer electronic Hamiltonian approach to quantum chemistry (where the electronic Hamiltonian is parameterized by both nuclear position and momentum, (H(R,P)) is both a practical and accurate means
Externí odkaz:
http://arxiv.org/abs/2405.12404
Autor:
Tao, Zhen, Qiu, Tian, Bhati, Mansi, Bian, Xuezhi, Duston, Titouan, Rawlinson, Jonathan, Littlejohn, Robert G., Subotnik, Joseph E.
Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian H_{el}(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article, using the well
Externí odkaz:
http://arxiv.org/abs/2401.14327
Autor:
Qiu, Tian, Bhati, Mansi, Tao, Zhen, Bian, Xuezhi, Rawlinson, Jonathan, Littlejohn, Robert G., Subotnik, Joseph E.
Within the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states $\left|J\right>$ and $\left|K\right>$. In a set of previous papers, Truhlar {\em et al.} posited one approach for such a r
Externí odkaz:
http://arxiv.org/abs/2401.13778
Autor:
Rawlinson, John
Publikováno v:
Anglican and Episcopal History, 2024 Jun 01. 93(2), 320-339.
Externí odkaz:
https://www.jstor.org/stable/27316615
This article describes a method for calculating higher order or nonadiabatic corrections in Born-Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner-Weyl correspondence to map nuclear operators
Externí odkaz:
http://arxiv.org/abs/2312.12601
Total Angular Momentum Conservation in Ehrenfest Dynamics with a Truncated Basis of Adiabatic States
Autor:
Tao, Zhen, Bian, Xuezhi, Wu, Yanze, Rawlinson, Jonathan, Littlejohn, Robert G., Subotnik, Joseph E.
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 proposed effective Ehrenfest equations of motion[Amano2005,Krishna2007] inv
Externí odkaz:
http://arxiv.org/abs/2311.16995
Autor:
Athavale, Vishikh, Bian, Xuezhi, Tao, Zhen, Wu, Yanze, Qiu, Tian, Rawlinson, Jonathan, Littlejohn, Robert G., Subotnik, Joseph E.
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, when a molecular system undergoes a nonadiabatic transition, there sho
Externí odkaz:
http://arxiv.org/abs/2308.14621