Development of accessible quantum chemistry through virtual reality and cloud computing

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The key bottleneck in many ab initio computational chemistry calculations is the electronic structure, i.e. what are the electrons doing in response to the atomic nuclei and/or other external influences. This is particularly problematic when considering that many electronic structure calculations are needed in most workflows, such as geometry optimization or molecular dynamics trajectories. As a result, many large or accurate calculations rely on high-performance computing (HPC) systems, such as large distributed systems (e.g. supercomputers with many compute nodes) or specialized coprocessors [e.g. graphical processing units (GPUs)]. The current state of scientific software for quantum chemistry centers on monolithic packages designed to run on remote clusters with batch job submission; however, this strategy limits the speed of method development and creates a significant barrier for educating aspiring chemists and the general public. In line with recent trends of code abstraction and encapsulation in the community, I present my work on a new socket-based interface for our GPU-accelerated electronic structure package, and furthermore my development of a cloud-based framework for distributing electronic structure calculations (on either academic HPC systems or renting commercial cloud resources) utilizing this new interface. I will demonstrate how this platform was applied to several key quantum chemistry workflows that require high-throughput calculations, including dataset generation, excitation energy transfer in multichromophoric systems, and automated reaction network discovery. Additionally, I detail the advancements made in real-time ab initio interactive molecular dynamics (AI-IMD) simulations to use virtual reality (VR) headsets to provide a virtual playground for interacting with quantum chemistry for students and other non-expert users.


Type of resource text
Form electronic resource; remote; computer; online resource
Extent 1 online resource.
Place California
Place [Stanford, California]
Publisher [Stanford University]
Copyright date 2020; ©2020
Publication date 2020; 2020
Issuance monographic
Language English


Author Seritan, Stefan
Degree supervisor Martinez, Todd J. (Todd Joseph), 1968-
Thesis advisor Martinez, Todd J. (Todd Joseph), 1968-
Thesis advisor Chidsey, Christopher E. D. (Christopher Elisha Dunn)
Thesis advisor Markland, Thomas E
Degree committee member Chidsey, Christopher E. D. (Christopher Elisha Dunn)
Degree committee member Markland, Thomas E
Associated with Stanford University, Department of Chemistry.


Genre Theses
Genre Text

Bibliographic information

Statement of responsibility Stefan Seritan.
Note Submitted to the Department of Chemistry.
Thesis Thesis Ph.D. Stanford University 2020.
Location electronic resource

Access conditions

© 2020 by Stefan Seritan
This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).

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