Quantum chemistry for solvated molecules and electronic excited states on graphical processing units
Abstract/Contents
- Abstract
- This dissertation utilizes general-purpose graphical processing units (GPGPUs) to accelerate quantum chemistry computations for solvated molecules and molecules in electronic excited states. Most chemical and biological processes happen in the solution phase. However, the application of solvent models in quantum chemistry calculation of large biomolecular system is limited by the CPU computation bottleneck. In this work, we will first show our techniques to accelerate the Conductlike Polariable Continuum Models (C-PCM) at the Hartree-Fock and DFT level of theory. Then the machinery is extended to solvated molecules at electronic excited state described with time dependent density functional theory (TDDFT), with both the state-specific and linear-response approaches. Simulation of photochemistry usually involves multiple electronic states and propagation of the nuclear wavefunction on potential energy surfaces, especially near conical intersections. This requires the electronic structure methods used to be (1) able to describe multiple states in a balanced way; (2) efficient enough for the thousands of energy and gradient computations required in molecular dynamics (MD) simulation. We derived and efficiently implemented the analytical gradient of State-Interaction State-Averaged Restricted Ensemble Averaged Kohn Sham (SI-SA-REKS) method, which is an alternative to high-level multireference wavefunction based methods, thus enabling excited state MD study of larger molecules. Finally we will demonstrate an efficient computational workflow for accurately reproducing and predicting redox potential of quinones, using our GPU accelerated PCM method.
Description
| Type of resource | text |
|---|---|
| Form | electronic; electronic resource; remote |
| Extent | 1 online resource. |
| Publication date | 2017 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Associated with | Liu, Fang |
|---|---|
| Associated with | Stanford University, Department of Chemistry. |
| Primary advisor | Martinez, Todd J. (Todd Joseph), 1968- |
| Thesis advisor | Martinez, Todd J. (Todd Joseph), 1968- |
| Thesis advisor | Devereaux, Thomas Peter, 1964- |
| Thesis advisor | Fayer, Michael D |
| Advisor | Devereaux, Thomas Peter, 1964- |
| Advisor | Fayer, Michael D |
Subjects
| Genre | Theses |
|---|
Bibliographic information
| Statement of responsibility | Fang Liu. |
|---|---|
| Note | Submitted to the Department of Chemistry. |
| Thesis | Thesis (Ph.D.)--Stanford University, 2017. |
| Location | electronic resource |
Access conditions
- Copyright
- © 2017 by Fang Liu
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
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