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Physical Chemistry

Working Paper

Charge-Transfer Selectivity and Quantum Interference in Real-Time Electron Dynamics: Gaining Insights from Time-Dependent Configuration Interaction Simulations

Raghunathan Ramakrishnan

Version 3 posted 09 March 2020

919

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Physical Chemistry

Working Paper

State Selective Dynamics of TiO2 Charge Carrier Trapping and Recombination

Yu Zhang, Daniel T. Payne, Chi L. Pang, Cephise Cacho, Richard T. Chapman, Emma Springate, Helen Fielding, Geoff Thornton

Version 2 posted 15 July 2019

706

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Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

352

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1

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Theoretical and Computational Chemistry

Working Paper

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 3 posted 15 July 2020

978

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Theoretical and Computational Chemistry

Working Paper

Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

Ziying Cao, Joshua Kretchmer

Version 1 posted 14 June 2024

119

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Theoretical and Computational Chemistry

Working Paper

TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems

Jose Rodriguez-Borbon, Xian Wang, Adrian Dieguez, Khaled Ibrahim, Bryan Wong

Version 1 posted 16 November 2023

76

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Theoretical and Computational Chemistry

Working Paper

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

Yuan Chen, Mahmut Okyay, Bryan Wong

Version 1 posted 17 May 2024

96

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Physical Chemistry

Working Paper

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 1 posted 02 September 2020

448

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Physical Chemistry

Working Paper

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Jose Rodriguez-Borbon, Amin Kalantar, Sharma Yamijala, M. Belen Oviedo, Wallid Najar, Bryan Wong

Version 1 posted 13 March 2020

841

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Theoretical and Computational Chemistry

Working Paper

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

Yuanqi Gao, Xian Wang, Nanpeng Yu, Bryan Wong

Version 1 posted 12 September 2022

230

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11 results in Electron Dynamics in Keywords: Electron Dynamics

Charge-Transfer Selectivity and Quantum Interference in Real-Time Electron Dynamics: Gaining Insights from Time-Dependent Configuration Interaction Simulations

State Selective Dynamics of TiO2 Charge Carrier Trapping and Recombination

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

11 results in Keywords: Electron Dynamics