Zobrazeno 1 - 10
of 763
pro vyhledávání: '"Subotnik, Joseph"'
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of diatomic mol
Externí odkaz:
http://arxiv.org/abs/2412.02873
Autor:
Bhati, Mansi, Tao, Zhen, Bian, Xuezhi, Rawlinson, Jonathan, Littlejohn, Robert, Subotnik, Joseph E.
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that depends par
Externí odkaz:
http://arxiv.org/abs/2411.13879
Autor:
Bhati, Mansi, Tao, Zhen, Bian, Xuezhi, Rawlinson, Jonathan, Littlejohn, Robert, Subotnik, Joseph E.
We develop a phase-space electronic structure theory of molecules in magnetic fields. For a system of electrons in a magnetic field with vector potential $\bf{A}(\hat{\bf{r}})$, the usual Born-Oppenheimer Hamiltonian is the sum of the nuclear kinetic
Externí odkaz:
http://arxiv.org/abs/2411.13866
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic Hamiltonian can c
Externí odkaz:
http://arxiv.org/abs/2410.01156
Autor:
Qiu, Tian, Subotnik, Joseph E.
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd numbers of elec
Externí odkaz:
http://arxiv.org/abs/2409.14631
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
We present a phase-space electronic Hamiltonian $\hat{H}_{PS}$ (parameterized by both nuclear position $\mathbf{X}$ and momentum $\mathbf{P}$) that boosts each electron into the moving frame of the nuclei that are closest in real space -- without pre
Externí odkaz:
http://arxiv.org/abs/2407.16918
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:
Bian, Xuezhi, Subotnik, Joseph
We study the spin-dependent stereodynamics of the S + H2 -> SH + H reaction using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3A" states and singlet 1A' states. We find that the interplay
Externí odkaz:
http://arxiv.org/abs/2403.01288