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of 124
pro vyhledávání: '"Littlejohn, Robert G."'
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:
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
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:
Bian, Xuezhi, Tao, Zhen, Wu, Yanze, Rawlinson, Jonathan, Littlejohn, Robert G., Subotnik, Joseph E.
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-magnetic Berry forces are taken into account. This finding sheds light on th
Externí odkaz:
http://arxiv.org/abs/2303.13787
Publikováno v:
J. Phys. Chem. Lett. 2022, 13, 32, 7398-7404
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods such as fe
Externí odkaz:
http://arxiv.org/abs/2206.15406
A Phase-Space Semiclassical Approach for Modeling Nonadiabatic Nuclear Dynamics with Electronic Spin
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two electronic states
Externí odkaz:
http://arxiv.org/abs/2202.13973
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