9 citations · 43 across the 15 of their papers we have counts for
15 papers
Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectory
Davide Barbiero, Jiří J. L. Vaníček
By combining coherence thermofield dynamics with the single-Hessian approximation, we enable simulations of low- to medium-resolution vibronic spectra of weakly anharmonic systems…
Resonance Raman spectroscopy from ab initio Hagedorn wavepacket dynamics
Davide Barbiero, Léa Zupan, Jiří J. L. Vaníček
We present a practical, ab initio time-dependent method using Hagedorn wavepackets to simulate resonance Raman (RR) spectra of polyatomic molecules. Hagedorn functions---Gaussians…
Thawed Gaussian Ehrenfest dynamics
Jiří J. L. Vaníček
Ehrenfest dynamics is a widely used mixed quantum--classical approach for nonadiabatic molecular dynamics, whereas thawed Gaussian wavepacket dynamics provides an efficient semicla…
On the single-Hessian Gaussian wavepacket dynamics
Davide Barbiero, Jiří J. L. Vaníček
Single-Hessian Gaussian wavepacket dynamics (GWD) significantly reduces the computational burden of Heller's local harmonic GWD, while maintaining comparable accuracy in approximat…
Refined approach to cellularization: going from Heller's thawed Gaussian approximation to the Herman--Kluk propagator
Sergey V. Antipov, Fabian Kröninger, Jiří J. L. Vaníček
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, Jiří J. L. Vaníček
Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These m…
On-the-Fly Ab Initio Hagedorn Wavepacket Dynamics: Single Vibronic Level Fluorescence Spectra of Difluorocarbene
Zhan Tong Zhang, Máté Visegrádi, Jiří J. L. Vaníček
Hagedorn wavepackets have been used to compute single vibronic level (SVL) spectra efficiently in model harmonic potentials. To make the Hagedorn approach practical for realistic p…
Capturing anharmonic effects in single vibronic level fluorescence spectra using local harmonic Hagedorn wavepacket dynamics
Zhan Tong Zhang, Máté Visegrádi, Jiří J. L. Vaníček
Hagedorn wavepacket dynamics yields exact single vibronic level (SVL) fluorescence spectra in global harmonic models. To partially describe the effects of anharmonicity, important…
Sampling strategies for expectation values within the Herman--Kluk approximation
Fabian Kröninger, Caroline Lasser, Jiri J. L. Vanicek
When computing quantum-mechanical observables, the ``curse of dimensionality'' limits the naive approach that uses the quantum-mechanical wavefunction. The semiclassical Herman--Kl…
On Hagedorn wavepackets associated with different Gaussians
Jiří J. L. Vaníček, Zhan Tong Zhang
Hagedorn functions are carefully constructed generalizations of Hermite functions to the setting of many-dimensional squeezed and coupled harmonic systems. Wavepackets formed by su…
Simulating Molecular Single Vibronic Level Fluorescence Spectra with ab initio Hagedorn Wavepacket Dynamics
Zhan Tong Zhang, Jiří J. L. Vaníček
We present a practical, ab initio time-dependent method using Hagedorn wavepackets to efficiently simulate single vibronic level (SVL) fluorescence spectra of polyatomic molecules…
Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics
Zhan Tong Zhang, Jiří J. L. Vaníček
In single vibronic level (SVL) fluorescence experiments, the electronically excited initial state is also excited in one or several vibrational modes. Whereas computing all contrib…
Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics
Zhan Tong Zhang, Jiří J. L. Vaníček
We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, wh…
High-order geometric integrators for the local cubic variational Gaussian wavepacket dynamics
Roya Moghaddasi Fereidani, Jiří JL Vaníček
Gaussian wavepacket dynamics has proven to be a useful semiclassical approximation for quantum simulations of high-dimensional systems with low anharmonicity. Compared to Heller's…
High-order geometric integrators for the variational Gaussian approximation
Roya Moghaddasi Fereidani, Jiří J. L. Vaníček
Among the single-trajectory Gaussian-based methods for solving the time-dependent Schrödinger equation, the variational Gaussian approximation is the most accurate one. In contrast…