Quantum algorithms for quantum chemistry and quantum materials science
As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …
a technology that has captured the imagination of the scientific world. While for many years …
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 …
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 …
Ab initio nonadiabatic quantum molecular dynamics
BFE Curchod, TJ Martínez - Chemical reviews, 2018 - ACS Publications
The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …
the framework defining the potential energy surfaces that are used for much of our pictorial …
[HTML][HTML] Perspective on integrating machine learning into computational chemistry and materials science
Machine learning (ML) methods are being used in almost every conceivable area of
electronic structure theory and molecular simulation. In particular, ML has become firmly …
electronic structure theory and molecular simulation. In particular, ML has become firmly …
Nonadiabatic dynamics: The SHARC approach
S Mai, P Marquetand, L González - Wiley Interdisciplinary …, 2018 - Wiley Online Library
We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …
[HTML][HTML] Machine learning molecular dynamics for the simulation of infrared spectra
Machine learning has emerged as an invaluable tool in many research areas. In the present
work, we harness this power to predict highly accurate molecular infrared spectra with …
work, we harness this power to predict highly accurate molecular infrared spectra with …
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …
important role in optoelectronics and solar energy conversion. Yet it is challenging to …
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …
the light-to-energy conversion and the initialization of photoresponsive biological functions …
Evaluation of spin-orbit couplings with linear-response time-dependent density functional methods
A new versatile code based on Python scripts was developed to calculate spin–orbit
coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is …
coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is …