A semiclassical framework for mixed quantum classical dynamics
Semiclassical (SC) approximations for quantum dynamic simulations in complex chemical
systems range from rigorously accurate methods that are computationally expensive to …
systems range from rigorously accurate methods that are computationally expensive to …
Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
Accurate description of finite-temperature vibrational dynamics is indispensable in the
computation of two-dimensional electronic spectra. Such simulations are often based on the …
computation of two-dimensional electronic spectra. Such simulations are often based on the …
Semiclassical “Divide-and-Conquer” method for spectroscopic calculations of high dimensional molecular systems
A new semiclassical “divide-and-conquer” method is presented with the aim of
demonstrating that quantum dynamics simulations of high dimensional molecular systems …
demonstrating that quantum dynamics simulations of high dimensional molecular systems …
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we
have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation …
have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation …
[HTML][HTML] On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose
goal is improving upon simple, few-dimensional models often employed to explain …
goal is improving upon simple, few-dimensional models often employed to explain …
Caldeira–Leggett model vs ab initio potential: A vibrational spectroscopy test of water solvation
We present a semiclassically approximate quantum treatment of solvation with the purpose
of investigating the accuracy of the Caldeira–Leggett model. We do that by simulating the …
of investigating the accuracy of the Caldeira–Leggett model. We do that by simulating the …
On-the-fly ab initio semiclassical calculation of glycine vibrational spectrum
We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine,
calculated by Fourier transform of the wavepacket correlation function. It is based on a …
calculated by Fourier transform of the wavepacket correlation function. It is based on a …
Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N …
A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is
introduced. The subdivision criterion is based on Liouville's theorem, ie, the best …
introduced. The subdivision criterion is based on Liouville's theorem, ie, the best …
Protonated glycine supramolecular systems: the need for quantum dynamics
IR spectroscopy is one of the most commonly employed techniques to study molecular
vibrations and interactions. However, characterization of experimental IR spectra is not …
vibrations and interactions. However, characterization of experimental IR spectra is not …
“Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems
We extensively describe our recently established “divide-and-conquer” semiclassical
method [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and …
method [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and …