Coherent state based solutions of the time-dependent Schrödinger equation: hierarchy of approximations to the variational principle
M Werther, SL Choudhury… - International Reviews in …, 2021 - Taylor & Francis
In this review, we give a comprehensive comparison of the most widely used coherent state
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …
[HTML][HTML] Ultrafast hole deformation revealed by molecular attosecond interferometry
Understanding the evolution of molecular electronic structures is the key to explore and
control photochemical reactions and photobiological processes. Subjected to strong laser …
control photochemical reactions and photobiological processes. Subjected to strong laser …
Map** electronic decoherence pathways in molecules
Establishing the fundamental chemical principles that govern molecular electronic quantum
decoherence has remained an outstanding challenge. Fundamental questions such as how …
decoherence has remained an outstanding challenge. Fundamental questions such as how …
Decoherence and revival in attosecond charge migration driven by non-adiabatic dynamics
Attosecond charge migration is a periodic evolution of the charge density at specific sites of
a molecule on a timescale defined by the energy intervals between the electronic states …
a molecule on a timescale defined by the energy intervals between the electronic states …
Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those
involving double-well potential energy surfaces, often requires expensive quantum …
involving double-well potential energy surfaces, often requires expensive quantum …
Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent
Electronic coherences are key to understanding and controlling photoinduced molecular
transformations. We identify a crucial quantum-mechanical feature of electron-nuclear …
transformations. We identify a crucial quantum-mechanical feature of electron-nuclear …
[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 …
Reducing the cost of TD-CI simulations of strong field ionization
Strong field ionization of molecules by intense laser pulses can be simulated by time-
dependent configuration interaction (TD-CI) with a complex absorbing potential (CAP) …
dependent configuration interaction (TD-CI) with a complex absorbing potential (CAP) …
Core-valence attosecond transient absorption spectroscopy of polyatomic molecules
Tracing ultrafast processes induced by interaction of light with matter is often very
challenging. In molecular systems, the initially created electronic coherence becomes …
challenging. In molecular systems, the initially created electronic coherence becomes …
High-order geometric integrators for the local cubic variational Gaussian wavepacket dynamics
Gaussian wavepacket dynamics has proven to be a useful semiclassical approximation for
quantum simulations of high-dimensional systems with low anharmonicity. Compared to …
quantum simulations of high-dimensional systems with low anharmonicity. Compared to …