From the 1 of 8 linked papers with an AI index.
8 papers
Thawed Gaussian Ehrenfest dynamics
JiÅÃ J. L. VanÃÄek
The paper introduces Thawed Gaussian Ehrenfest dynamics (TGED), a unified framework that combines Ehrenfest mixed quantum‑classical dynamics with thawed Gaussian wavepacket methods…
On the single-Hessian Gaussian wavepacket dynamics
Davide Barbiero, JiÅÃ J. L. VanÃÄek
Single-Hessian Gaussian wavepacket dynamics (GWD) significantly reduces the computational burden of Heller's local harmonic GWD, while maintaining comparable accuracy in approximat…
Capturing anharmonic effects in single vibronic level fluorescence spectra using local harmonic Hagedorn wavepacket dynamics
Zhan Tong Zhang, Máté Visegrádi, JiÅà J. L. VanÃÄek
Hagedorn wavepacket dynamics yields exact single vibronic level (SVL) fluorescence spectra in global harmonic models. To partially describe the effects of anharmonicity, important…
Simulating Molecular Single Vibronic Level Fluorescence Spectra with ab initio Hagedorn Wavepacket Dynamics
Zhan Tong Zhang, JiÅÃ J. L. VanÃÄek
We present a practical, ab initio time-dependent method using Hagedorn wavepackets to efficiently simulate single vibronic level (SVL) fluorescence spectra of polyatomic molecules…
Refined approach to cellularization: going from Heller's thawed Gaussian approximation to the Herman--Kluk propagator
Sergey V. Antipov, Fabian Kröninger, JiÅà J. L. VanÃÄek
We present a refined cellularization (Filinov filtering) scheme for the semiclassical Herman--Kluk propagator, which employs the inverse Weierstrass transform and optimal scaling o…
Ehrenfest dynamics accelerated with SPEED
Alan Scheidegger, JiÅÃ J. L. VanÃÄek
Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These m…