This lesson is still being designed and assembled (Pre-Alpha version)

Excited States and Nonadiabatic Dynamics: Resources

Resources

Software Links      
Libra Website (Code and Installation) Website (general description, tutorials, old installation) Tutorials  
Newton-X Official website Tutorials Manual  
NEXMD Source code and instructions      
nano-qmflows Official documentation Input templates    
QXMD Tutorials Manual Instructions  
CAT and FOX CAT source Official tutorials    
DFTB+ Official website Official manual (v20.2) DFTB parameters CompChem CyberTraining examples
CP2k Official website Input manual CompChem CyberTraining examples  
Quantum Espresso (QE) Official website Input parameters, PW.x Pseudopotentials CompChem CyberTraining examples
COLUMBUS Official website Documentation and tutorials    
ErgoSCF Official website CompChem CyberTraining examples    

Instructors, co-instructors, and credits

Name Affiliation Role and Software
Dr. Alexey Akimov University at Buffalo (UB), USA Workshop coordinator, Instructor for Libra, DFTB+, ErgoSCF, CP2k, QXMD, etc.
Ms. Jeanette Sperhac University at Buffalo Center for Computational Research (UB CCR), USA Workshop coordinator, Instructor for Jupyter, Open OnDemand, UB CCR HPC
Dr. Sudhakar Pamidighantam Indiana University, USA Instructor for SEAGrid platform
Dr. Sergei Tretiak Los Alamos National Laboratory, USA Instructor for NEXMD
Dr. Walter Malone Los Alamos National Laboratory, USA Instructor for NEXMD
Dr. Ivan Infante Istituto Italiano di Tecnologia, Italy Instructor for CAT, FOX, nano-qmflows, CP2k
Dr. Felipe Zapata Netherlands eScience Center, Netherlands Instructor for CAT, FOX, nano-qmflows, CP2k
Dr. Hans Lischka Texas Tech University, USA Instructor for COLUMBUS, Newton-X
Dr. Mario Barbatti Aix-Marseille University, France Instructor for Newton-X, DFTB+
Dr. Ljiljana Stojanovic University College London, UK Instructor for Newton-X, DFTB+
Dr. Amber Jain IIT Bombay, India Instructor for HEOM
Dr. Aiichiro Nakano University of Southern California, USA Instructor for QXMD
Mr. Mohammad Shakiba Shahid Bahonar University of Kerman, Iran Co-instructor for CP2k, Libra/CP2k
Mr. Bas van Beek Vrije Universiteit Amsterdam, Netherlands Co-instructor for CAT, FOX, nano-qmflows
Ms. Juliette Zito Istituto Italiano di Tecnologia, Italy Co-instructor for nano-qmflows
Ms. Roberta Pascazio Istituto Italiano di Tecnologia, Italy Co-instructor for CAT, FOX
Dr. Reed Nieman Texas Tech University, USA Co-instructor for COLUMBUS
Mr. Thomas Linker Unisversity of Southern California, USA Co-instructor for QXMD
Ms. Dori Sajdak University at Buffalo Center for Computational Research (UB CCR), USA UB CCR system administrator, VPN, accounts, etc.
Ms. Cynthia Cornelius University at Buffalo Center for Computational Research (UB CCR) UB CCR system administrator, program installation