Development of accessible quantum chemistry through virtual reality and cloud computing
Abstract/Contents
- Abstract
- 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.
Description
| 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 |
Creators/Contributors
| 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. |
Subjects
| 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
- Copyright
- © 2020 by Stefan Seritan
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
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