{"id":{"repo_id":"mit","oai_identifier":"oai:dspace.mit.edu:1721.1/150557"},"canonical_url":"https://search.dev.ndltd.org/etd/mit/oai:dspace.mit.edu:1721.1/150557","repository":{"repo_id":"mit","name":"MIT","base_url":"https://dspace.mit.edu/oai/request"},"display":{"title":"Molecular Optimization for Classical and Quantum Condensed Phase Systems","abstract":"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.","abstract_html":"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.","abstract_has_math":false,"creators":["Shen, Yizhi"],"institution":"Massachusetts Institute of Technology","degree_name":"Doctoral","degree_level":null,"degree_discipline":null,"degree_department":"Massachusetts Institute of Technology. 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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."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Ph.D."]},{"key":"dc:title","label":"Title","values":["Molecular Optimization for Classical and Quantum Condensed Phase Systems"]}]}],"canonical_facts":{"dc:contributor.advisor":["Willard, Adam P."],"dc:contributor.department":["Massachusetts Institute of Technology. Department of Chemistry"],"dc:creator":["Shen, Yizhi"],"dc:date.accessioned":["2023-04-25T14:21:34Z"],"dc:date.available":["2023-04-25T14:21:34Z"],"dc:date.issued":["2023-02"],"dc:description.abstract":["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."],"dc:description.degree":["Ph.D."],"dc:identifier.uri":["https://hdl.handle.net/1721.1/150557"],"dc:publisher":["Massachusetts Institute of Technology"],"dc:rights":["In Copyright - Educational Use Permitted","Copyright MIT"],"dc:rights.uri":["http://rightsstatements.org/page/InC-EDU/1.0/"],"dc:title":["Molecular Optimization for Classical and Quantum Condensed Phase Systems"],"dc:type":["Thesis"],"thesis:degree_name":["Doctoral","Doctor of Philosophy"]},"updated_at":"2026-07-22T22:20:51Z"}