Zobrazeno 1 - 10
of 2 609
pro vyhledávání: '"Rawlinson, P."'
The Columbia Stellarator eXperiment (CSX), currently being designed at Columbia University, aims to test theoretical predictions related to QA plasma behavior, and to pioneer the construction of an optimized stellarator using three-dimensional, non-i
Externí odkaz:
http://arxiv.org/abs/2409.05261
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
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
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
Autor:
Andrean V. H. Simanjuntak, Kadek H. Palgunadi, Pepen Supendi, Umar Muksin, Endra Gunawan, Sri Widiyantoro, Nicholas Rawlinson, Mudrik R. Daryono, D. Daryono, Dwikorita Karnawati, Nuraini R. Hanifa, Cecep Pratama, Rachmah Ida
Publikováno v:
Geoscience Letters, Vol 11, Iss 1, Pp 1-10 (2024)
Abstract Two shallow earthquakes of moment magnitude 6.2 and 5.8 occurred in the central arm of Sulawesi on 26 July 2021 and 26 August 2021, respectively. The fault responsible for the earthquake had previously only been partially mapped, thus making
Externí odkaz:
https://doaj.org/article/c88c4e86e1e94e54bd7ab6628d20390c