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 …
Progress in time-dependent density-functional theory
ME Casida, M Huix-Rotllant - Annual review of physical …, 2012 - annualreviews.org
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Nonadiabatic dynamics with trajectory surface hopping method
M Barbatti - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
The trajectory surface hopping (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …
Multireference electron correlation methods: Journeys along potential energy surfaces
JW Park, R Al-Saadon, MK MacLeod… - Chemical …, 2020 - ACS Publications
Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
Efficient and flexible computation of many-electron wave function overlaps
F Plasser, M Ruckenbauer, S Mai… - Journal of chemical …, 2016 - ACS Publications
A new algorithm for the computation of the overlap between many-electron wave functions is
described. This algorithm allows for the extensive use of recurring intermediates and thus …
described. This algorithm allows for the extensive use of recurring intermediates and thus …
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces
M Persico, G Granucci - Theoretical Chemistry Accounts, 2014 - Springer
We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …
Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study
F Plasser, R Crespo-Otero, M Pederzoli… - Journal of Chemical …, 2014 - ACS Publications
Surface hopping dynamics methods using the coupled cluster to approximated second order
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
F Plasser, G Granucci, J Pittner, M Barbatti… - The Journal of …, 2012 - pubs.aip.org
In this work, the advantages of a locally diabatic propagation of the electronic wave function
in surface hopping dynamics proceeding on adiabatic surfaces are presented providing very …
in surface hopping dynamics proceeding on adiabatic surfaces are presented providing very …
Effects of different initial condition samplings on photodynamics and spectrum of pyrrole
M Barbatti, K Sen - International Journal of Quantum Chemistry, 2016 - Wiley Online Library
Semiclassical simulations of spectrum and dynamics of complex molecules require
statistical sampling of coordinates and momenta. The effects of using thermal and quantum …
statistical sampling of coordinates and momenta. The effects of using thermal and quantum …
Excited state dynamics of DNA bases
K Kleinermanns, D Nachtigallová… - International Reviews in …, 2013 - Taylor & Francis
Biochemical reactions are subject to the particular environmental conditions of planet earth,
including solar irradiation. How DNA responds to radiation is relevant to human health …
including solar irradiation. How DNA responds to radiation is relevant to human health …