Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra

2015 ◽  
Vol 11 (9) ◽  
pp. 4328-4341 ◽  
Author(s):  
Andrew S. Petit ◽  
Joseph E. Subotnik
Keyword(s):  
Absorption Spectra ◽  
Condensed Phase ◽  
Linear Absorption ◽  
Surface Hopping

scholarly journals Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

2021 ◽  
Vol 155 (14) ◽  
pp. 144112
Author(s):  
Angus J. Dunnett ◽  
Duncan Gowland ◽  
Christine M. Isborn ◽  
Alex W. Chin ◽  
Tim J. Zuehlsdorff
Keyword(s):  
Methylene Blue ◽  
Absorption Spectra ◽  
Condensed Phase ◽  
Linear Absorption

scholarly journals Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level

2018 ◽  
Vol 515 ◽  
pp. 643-653 ◽  
Author(s):  
Artur Nenov ◽  
Irene Conti ◽  
Rocio Borrego-Varillas ◽  
Giulio Cerullo ◽  
Marco Garavelli
Keyword(s):  
Absorption Spectra ◽  
Linear Absorption

scholarly journals LARGE-SCALE FIRST PRINCIPLES CONFIGURATION INTERACTION CALCULATIONS OF OPTICAL ABSORPTION IN BORON CLUSTERS

Nano LIFE ◽  
2012 ◽  
Vol 02 (02) ◽  
pp. 1240004 ◽  
Author(s):  
RAVINDRA SHINDE ◽  
ALOK SHUKLA
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Excited States ◽  
Configuration Interaction ◽  
Large Scale ◽  
Body Wave ◽  
Basis Sets ◽  
Linear Absorption ◽  
Transition Dipole ◽  
Boron Clusters

We have performed systematic large-scale all-electron correlated calculations on boron clusters B n(n = 2 - 5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles doubles (CCSD) level of theory. Using the optimized ground-state geometries, the excited states of different clusters were computed using the multi-reference singles-doubles configuration–interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. These CI wave functions were used to compute the transition dipole matrix elements connecting the ground and various excited states of different clusters, eventually leading to their linear absorption spectra. The convergence of our results with respect to the basis sets, and the size of the CI expansion were carefully examined. The contribution of configurations to many body wave-function of various excited states suggests that the excitations involved are collective, plasmonic type.

scholarly journals On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems

2016 ◽  
Vol 144 (9) ◽  
pp. 094104 ◽  
Author(s):  
Hsing-Ta Chen ◽  
David R. Reichman
Keyword(s):  
Condensed Phase ◽  
Surface Hopping
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