Recent progress in surface hopping: 2011–2015
L Wang, A Akimov, OV Prezhdo - The journal of physical chemistry …, 2016 - ACS Publications
Developed 25 years ago, Tully's fewest switches surface hopping (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
Nonadiabatic excited-state molecular dynamics: Modeling photophysics in organic conjugated materials
T Nelson, S Fernandez-Alberti… - Accounts of chemical …, 2014 - ACS Publications
Conspectus To design functional photoactive materials for a variety of technological
applications, researchers need to understand their electronic properties in detail and have …
applications, researchers need to understand their electronic properties in detail and have …
NWChem: Recent and Ongoing Developments
This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
Light-driven and phonon-assisted dynamics in organic and semiconductor nanostructures
Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …
manufacturing and design of novel nanostructured materials that exhibit unique and often …
Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans↔ cis photoisomerization in …
We develop a novel method to simulate analytical nonadiabatic switching probability based
on effective coupling and effective collision energy by using only electronic adiabatic …
on effective coupling and effective collision energy by using only electronic adiabatic …
First principles nonadiabatic excited-state molecular dynamics in NWChem
Computational simulation of nonadiabatic molecular dynamics is an indispensable tool for
understanding complex photoinduced processes such as internal conversion, energy …
understanding complex photoinduced processes such as internal conversion, energy …
Surface hopping dynamics with DFT excited states
M Barbatti, R Crespo-Otero - Density-functional methods for excited states, 2016 - Springer
Nonadiabatic dynamics simulation of electronically-excited states has been a research area
of fundamental importance, providing support for spectroscopy, explaining photoinduced …
of fundamental importance, providing support for spectroscopy, explaining photoinduced …
Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis–trans azobenzene photoisomerization
L Yue, Y Liu, C Zhu - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
Time-dependent density functional theory (TDDFT) with and without a spin-flip scheme is
extensively compared in on-the-fly trajectory surface hopping molecular dynamics with a …
extensively compared in on-the-fly trajectory surface hopping molecular dynamics with a …
Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning
The photochemistry of cis-stilbene proceeds through two pathways: cis-trans isomerization
and ring closure to 4a, 4b-dihydrophenanthrene (DHP). Despite serving for many decades …
and ring closure to 4a, 4b-dihydrophenanthrene (DHP). Despite serving for many decades …
An ab initio multiple cloning method for non-adiabatic excited-state molecular dynamics in NWChem
The recently developed ab initio multiple cloning (AIMC) approach based on the
multiconfigurational Ehrenfest (MCE) method provides a powerful and accurate way of …
multiconfigurational Ehrenfest (MCE) method provides a powerful and accurate way of …