Exploiting chemistry and molecular systems for quantum information science
The power of chemistry to prepare new molecules and materials has driven the quest for
new approaches to solve problems having global societal impact, such as in renewable …
new approaches to solve problems having global societal impact, such as in renewable …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
R Crespo-Otero, M Barbatti - Chemical reviews, 2018 - ACS Publications
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Charge transport in molecular materials: An assessment of computational methods
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …
on electronic properties of organic molecular solids. In particular, with respect to a …
Newton‐X: a surface‐hop** program for nonadiabatic molecular dynamics
M Barbatti, M Ruckenbauer, F Plasser… - Wiley …, 2014 - Wiley Online Library
The N ewton‐X program is a general‐purpose program package for excited‐state molecular
dynamics, including nonadiabatic methods. Its modular design allows N ewton‐X to be …
dynamics, including nonadiabatic methods. Its modular design allows N ewton‐X to be …
Decoherence-induced surface hop**
HM Jaeger, S Fischer, OV Prezhdo - The Journal of chemical physics, 2012 - pubs.aip.org
A simple surface hop** method for nonadiabatic molecular dynamics is developed. The
method derives from a stochastic modeling of the time-dependent Schrödinger and master …
method derives from a stochastic modeling of the time-dependent Schrödinger and master …
Unravelling the Effects of Grain Boundary and Chemical Do** on Electron–Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation
R Long, J Liu, OV Prezhdo - Journal of the American Chemical …, 2016 - ACS Publications
Advancing organohalide perovskite solar cells requires understanding of carrier dynamics.
Electron–hole recombination is a particularly important process because it constitutes a …
Electron–hole recombination is a particularly important process because it constitutes a …
Understanding the surface hop** view of electronic transitions and decoherence
We present a current, up-to-date review of the surface hop** methodology for solving
nonadiabatic problems, 25 years after Tully published the fewest switches surface hop** …
nonadiabatic problems, 25 years after Tully published the fewest switches surface hop** …
Mixed quantum–classical dynamics
JC Tully - Faraday Discussions, 1998 - pubs.rsc.org
We present a unified derivation of the mean-field (Ehrenfest) and surface-hop**
approaches to mixed quantum–classical dynamics that elucidates the underlying …
approaches to mixed quantum–classical dynamics that elucidates the underlying …
Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …
photophysical and photochemical processes. Since most systems of chemical interest are …