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  
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

Instructors, co-instructors, and credits

Instructors

Name Affiliation Role/Software covered
Dr. Alexey Akimov University at Buffalo, USA Workshop coordinator, Instructor for: Libra, DFTB+, CP2k, etc.
Dr. Sebastian Mai University of Vienna, Switzerland Instructor for SHARC, OpenMolcas, ORCA
Dr. Davide Avagliano University of Bologna, Italy Instructor: SHARC/COBRAMM
Dr. Seung Kyu Min Ulsan National University of Science and Technology, South Korea Instructor for: pyUNIxMD
Dr. Lea-Maria Ibele University of Paris-Saclay, France Instructor for: CT-MQC
Dr. Peihong Zhang University at Buffalo, USA Instructor for: BerkeleyGW, paratec
Dr. Luis Rego Universidade Federal de Santa Catarina, Brazil Instructor for: DynEMol
Dr. Jin Zhao University of Science and Technology of China, China Instructor for: Hefei-NAMD
Dr. Qijing Zheng University of Science and Technology of China, China Instructor for: Hefei-NAMD
Dr. Weibin Chu University of Science and Technology of China, China Instructor for: Hefei-NAMD
Dr. Dmitri Kilin North Dakota State University, USA Instructor for: TD-DFT-NAMD package

Our co-instructors/helpers

Name Affiliation Role/Software covered
Mr. Mohammad Shakiba University at Buffalo, US Co-instructor for: CP2k, DFTB+, Libra/CP2k, Libra/DFTB+, etc.
Mr. Dae Ho Han Ulsan National University of Science and Technology, South Korea Co-instructor for: pyUNIxMD
Dr. Matthew Dutra University of South Carolina, US Co-instructor for: Libra/QTAG

The UB Center for Computational Research team

Name Role/Software covered
Ms. Dori Sajdak UB CCR system administrator, UB VPN, Open OnDemand, HPC accounts, etc.