quantum-mechanics

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Christopher Bl…	Campus Champions	anaconda aws azure bash benchmarking c c++ cloud-commercial more...
Bala Desinghu	ACCESS CSSN, Campus Champions, CAREERS, Northeast	ai anaconda api bash batch-jobs benchmarking big-data bioinformatics more...	affinity-group ai allocations-proposal amber anaconda archiving backup bash more...
Deborah Penchoff	Campus Champions	abstract ACCESS ACCESS-account adding-users affiliations ai allocation-management allocation-time more...
Daniel Sierra-Sosa	Campus Champions	ai data-analysis deep-learning image-processing machine-learning neural-networks quantum-computing quantum-mechanics	ai data-analysis deep-learning image-processing neural-networks quantum-computing quantum-mechanics
Edwin Posada	Campus Champions	administering-hpc bash batch-jobs benchmarking c c++ cluster-management cluster-support more...
Gaurav Khanna	Campus Champions, CAREERS, Northeast	astrophysics bash batch-jobs c++ cluster-support compiling cuda dependencies more...	astrophysics c c++ cuda distributed-computing fortran git hardware more...
Gil Speyer	ACCESS CSSN, RMACC, Campus Champions	bash bioinformatics c computational-chemistry conda cuda debugging fortran more...	bash c computational-chemistry cuda gpu matlab mpi nvidia more...
Jacob Fosso Tande	Campus Champions	administering-hpc azure bash c++ cluster-support community-outreach compiling computational-chemistry more...
Jonathan Lyon	At-Large, Campus Champions, Kentucky, ACCESS CSSN	bash computational-chemistry dft fortran gaussian materials-science quantum-mechanics	bash computational-chemistry dft fortran gaussian materials-science modules putty more...
Thomas Langford	Campus Champions, CAREERS	big-data containers monte-carlo mpi parallelization particle-physics python quantum-mechanics more...
Lonnie Crosby	Campus Champions, ACCESS CSSN	bash benchmarking c c++ computational-chemistry containers cuda deep-learning more...
Lisa Perez	SWEETER	computational-chemistry gaussian molecular-dynamics quantum-mechanics training
Justin Oelgoetz	Campus Champions, CCMNet	abstract affiliations astrophysics bash benchmarking c c++ citation more...	administering-hpc ai amber astrophysics benchmarking c c++ charmm more...
Mark Perri	Campus Champions	computational-chemistry docker gamess jetstream namd openstack programming python more...	computational-chemistry docker gamess jupyterhub molecular-dynamics namd python quantum-mechanics
Paul Rulis	Campus Champions	abstract affiliations ai bash batch-jobs c c++ checkpoint more...	abstract affiliations ai amber atlas bash batch-jobs benchmarking more...
Sean Anderson	Campus Champions, CCMNet	administering-hpc anaconda bash batch-jobs benchmarking cluster-support community-outreach compiling more...
Xiaoqin Huang	ACCESS CSSN	ACCESS-account ACCESS-credits adding-users affinity-group allocations-extension allocations-proposal amber anaconda more...	ACCESS-credits ACCESS-website adding-users affinity-group allocations-extension allocations-proposal amber anaconda more...
Shaohao Chen	Northeast	ai bash batch-jobs compiling containers cuda debugging deep-learning more...
Swabir Silayi	ACCESS CSSN, CCMNet, Campus Champions	amber anaconda bash batch-jobs benchmarking c c++ checkpoint more...	administering-hpc cluster-management
Soham Pal	ACCESS CSSN, Campus Champions, CCMNet	bash c++ conda file-formats git github github-pages jupyterhub more...
Torey Battelle	Campus Champions, CCMNet	administering-hpc batch-jobs computational-chemistry dft environment-modules fortran lmod materials-science more...	administering-hpc anaconda benchmarking cluster-management computational-chemistry cui dft environment-modules more...

Users

Name	Roles	Skills	Interests
Christopher Nadeau	student facilitator	astrophysics python quantum-mechanics scripting unix-environment
Bala Desinghu	mentor researcher/educator rcf	ai anaconda api bash batch-jobs benchmarking big-data bioinformatics more...	affinity-group ai allocations-proposal amber anaconda archiving backup bash more...
Daniel Evans	researcher/educator	c c++ cleanup compiling file-formats git programming project-management more...
Gaurav Khanna	mentor regional facilitator researcher/educator rcf steering committee	astrophysics bash batch-jobs c++ cluster-support compiling cuda dependencies more...	astrophysics c c++ cuda distributed-computing fortran git hardware more...
Jonathan Lyon	mentor researcher/educator	bash computational-chemistry dft fortran gaussian materials-science quantum-mechanics	bash computational-chemistry dft fortran gaussian materials-science modules putty more...
Thomas Langford	mentor rcf	big-data containers monte-carlo mpi parallelization particle-physics python quantum-mechanics more...
Lenore Martin	researcher/educator	administering-hpc amber anaconda backup bash bioinformatics biology charmm more...	administering-hpc ai amber anaconda bioinformatics biology charmm community-outreach more...
Ritesh Bachhar	student facilitator	anaconda astrophysics c fortran git github machine-learning mathematica more...	api astrophysics bash batch-jobs c++ compiling cpu-architecture cuda more...
Som Bishoyi	student facilitator	abstract affiliations astrophysics bash data-analysis data-science deep-learning finite-element-analysis more...	astrophysics data-analysis data-science deep-learning gravitational-waves jupyterhub machine-learning mathematica more...

Projects

Project Title	Project Institution	Project Owner	Tags	Status
Amsterdam Modeling Suite Software Usage on Penn State’s Roar Computer Clusters	Penn State University - Altoona Campus	Jeffrey J. Nucciarone	batch-jobs, cluster-support, computational-chemistry, file-transfer, hpc-operations, job-sizing, management, pbs, permissions, provisioning, putty, quantum-mechanics, schedulers, scheduling, ssh, terminal-emulation-and-window-management	Complete
High Performance Computing vs Quantum Computing for Neural Networks supporting Artificial Intelligence	Pace University	Avery Leider	ai, big-data, deep-learning, github, hpc-cluster-architecture, hpc-operations, jupyterhub, machine-learning, natural-language-processing, proposal-development, python, quantum-mechanics, research-facilitation, research-grants, resources, scikit-learn, singularity, vectorization	Complete
Quantum mechanical simulation of fluorine-containing biomolecules	University of Rhode Island	Gaurav Khanna	quantum-mechanics	Complete

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Knowledge Base Resources

Title	Category	Tags	Skill Level
Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools)	Learning	ai, computer-graphics, plotting, visualization, big-data, data-analysis, deep-learning, image-processing, machine-learning, monte-carlo, neural-networks, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, github, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, open-ondemand, science-gateway, c++, jupyterhub, python	Beginner, Intermediate, Advanced
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev	Learning	data-sharing, data-management-software, data-reproducibility, github, workflow, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science-gateway, software-carpentry, jupyterhub, programming, python	Beginner, Intermediate, Advanced
Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks	Website	ai, big-data, data-analysis, machine-learning, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, data-wrangling, github-pages, workflow, astrophysics, data-science, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science-gateway, conda, jupyterhub, python	Beginner, Intermediate, Advanced