Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based onab initioelectronic structure data

2010 ◽  
Vol 132 (10) ◽  
pp. 104101 ◽  
Author(s):  
Xiaolei Zhu ◽  
David R. Yarkony
Keyword(s):  
Electronic Structure ◽  
Electronic State ◽  
Structure Data ◽  
Nonadiabatic Dynamics

Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations

2016 ◽  
Vol 18 (1) ◽  
pp. 403-413 ◽  
Author(s):  
Bin-Bin Xie ◽  
Shu-Hua Xia ◽  
Xue-Ping Chang ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Auramine O ◽  
Dynamics Simulations ◽  
Structure Calculations

Sequential vs. concerted S1 relaxation pathways.

Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods

2017 ◽  
Vol 19 (29) ◽  
pp. 19168-19177 ◽  
Author(s):  
Deping Hu ◽  
Yan Fang Liu ◽  
Andrzej L. Sobolewski ◽  
Zhenggang Lan
Keyword(s):  
Electronic Structure ◽  
Dynamics Simulation ◽  
Nonadiabatic Dynamics ◽  
Electronic Structure Methods ◽  
Reaction Channels ◽  
Dynamics Simulations

Different reaction channels are obtained in the nonadiabatic dynamics simulations of isocytosine at CASSCF and ADC(2) levels.

Ecov- a new tool for the analysis of electronic structure data in a chemical language

1999 ◽  
Vol 11 (25) ◽  
pp. L287-L293 ◽  
Author(s):  
N Börnsen ◽  
B Meyer ◽  
O Grotheer ◽  
M Fähnle
Keyword(s):  
Electronic Structure ◽  
Structure Data ◽  
Chemical Language

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

2018 ◽  
Vol 20 (9) ◽  
pp. 6524-6532 ◽  
Author(s):  
Meng Che ◽  
Yuan-Jun Gao ◽  
Yan Zhang ◽  
Shu-Hua Xia ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations ◽  
Structure Calculations

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

scholarly journals A Transferable Machine-Learning Model of the Electron Density

2018 ◽  
Author(s):  
Clemence Corminboeuf ◽  
Michele Certiotti ◽  
benjamin meyer ◽  
Alberto Fabrizio ◽  
Andrea Grisafi ◽  
...  
Keyword(s):  
Machine Learning ◽  
Electronic Structure ◽  
Charge Density ◽  
Small Molecules ◽  
Electron Density ◽  
Structure Data ◽  
Learning Model ◽  
Linear Scaling ◽  
Machine Learn ◽  
Machine Learning Model

<p>We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost.</p>

Sign in / Sign up

Export Citation Format

Share Document