Molecular Optimization for Classical and Quantum Condensed Phase Systems
Condensed phase phenomena remain a theoretical challenge to thoroughly understand and elucidate due to the close interactions among large number of microscopic degrees of freedom. Such deviation from the non-interacting ideality necessitates an effective resolution of the constrained fluctuations a...
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| Format: | Thesis |
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Massachusetts Institute of Technology
2023
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| Online Access: | https://hdl.handle.net/1721.1/150557 https://orcid.org/0000-0002-4160-5482 |
| _version_ | 1826189698664497152 |
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| author | Shen, Yizhi |
| author2 | Willard, Adam P. |
| author_facet | Willard, Adam P. Shen, Yizhi |
| author_sort | Shen, Yizhi |
| collection | MIT |
| description | Condensed phase phenomena remain a theoretical challenge to thoroughly understand and elucidate due to the close interactions among large number of microscopic degrees of freedom.
Such deviation from the non-interacting ideality necessitates an effective resolution of the constrained fluctuations and strong correlations in condensed phase systems, which can be methodically achieved using non-Euclidean optimization tools. This thesis is devoted to the optimization-based development of molecular simulations that facilitate our understanding of the static and dynamical properties of many-body systems.
Chapter 1 introduces the background on simulating condensed phase systems and sets up the overall scope of the thesis. Chapter 2 provides a primary exposure to a few fundamental connections between functional minimization on manifolds and essential properties, for example statistical and spectral, of many-body systems.
Chapter 3 considers methods adept at treating representative classical condensed-phase systems. We start with phenomenological spin models on a lattice and turn our attention to atomistic interfaces including aqueous electrolyte-electrode and polymer-protein composite. We discuss proficient schemes to implement and process our molecular simulations, allowing us to elucidate (a)typical structural-dynamical fluctuations to heterogeneities native to these classical systems.
Chapter 4 considers methods capable of studying correlated quantum condensed-phase systems. In particular, we explore the theoretical and numerical underpinnings behind non-parametric simulation schemes that utilize the error-mitigating technique of quantum subspace expansion. We focus on the emergent scenario in which the sub- space is generated by a real-time evolution implemented efficiently on quantum hardware. The practical advantages of the schemes are highlighted through demonstration of their fast and accurate extraction of spectral information. |
| first_indexed | 2024-09-23T08:19:41Z |
| format | Thesis |
| id | mit-1721.1/150557 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T08:19:41Z |
| publishDate | 2023 |
| publisher | Massachusetts Institute of Technology |
| record_format | dspace |
| spelling | mit-1721.1/1505572023-04-26T03:51:25Z Molecular Optimization for Classical and Quantum Condensed Phase Systems Shen, Yizhi Willard, Adam P. Massachusetts Institute of Technology. Department of Chemistry Condensed phase phenomena remain a theoretical challenge to thoroughly understand and elucidate due to the close interactions among large number of microscopic degrees of freedom. Such deviation from the non-interacting ideality necessitates an effective resolution of the constrained fluctuations and strong correlations in condensed phase systems, which can be methodically achieved using non-Euclidean optimization tools. This thesis is devoted to the optimization-based development of molecular simulations that facilitate our understanding of the static and dynamical properties of many-body systems. Chapter 1 introduces the background on simulating condensed phase systems and sets up the overall scope of the thesis. Chapter 2 provides a primary exposure to a few fundamental connections between functional minimization on manifolds and essential properties, for example statistical and spectral, of many-body systems. Chapter 3 considers methods adept at treating representative classical condensed-phase systems. We start with phenomenological spin models on a lattice and turn our attention to atomistic interfaces including aqueous electrolyte-electrode and polymer-protein composite. We discuss proficient schemes to implement and process our molecular simulations, allowing us to elucidate (a)typical structural-dynamical fluctuations to heterogeneities native to these classical systems. Chapter 4 considers methods capable of studying correlated quantum condensed-phase systems. In particular, we explore the theoretical and numerical underpinnings behind non-parametric simulation schemes that utilize the error-mitigating technique of quantum subspace expansion. We focus on the emergent scenario in which the sub- space is generated by a real-time evolution implemented efficiently on quantum hardware. The practical advantages of the schemes are highlighted through demonstration of their fast and accurate extraction of spectral information. Ph.D. 2023-04-25T14:21:34Z 2023-04-25T14:21:34Z 2023-02 2023-04-05T18:52:50.335Z Thesis https://hdl.handle.net/1721.1/150557 https://orcid.org/0000-0002-4160-5482 In Copyright - Educational Use Permitted Copyright MIT http://rightsstatements.org/page/InC-EDU/1.0/ application/pdf Massachusetts Institute of Technology |
| spellingShingle | Shen, Yizhi Molecular Optimization for Classical and Quantum Condensed Phase Systems |
| title | Molecular Optimization for Classical and Quantum Condensed Phase Systems |
| title_full | Molecular Optimization for Classical and Quantum Condensed Phase Systems |
| title_fullStr | Molecular Optimization for Classical and Quantum Condensed Phase Systems |
| title_full_unstemmed | Molecular Optimization for Classical and Quantum Condensed Phase Systems |
| title_short | Molecular Optimization for Classical and Quantum Condensed Phase Systems |
| title_sort | molecular optimization for classical and quantum condensed phase systems |
| url | https://hdl.handle.net/1721.1/150557 https://orcid.org/0000-0002-4160-5482 |
| work_keys_str_mv | AT shenyizhi molecularoptimizationforclassicalandquantumcondensedphasesystems |