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Finite Temperature Simulations of Strongly Correlated Systems


Sun, Chong (2021) Finite Temperature Simulations of Strongly Correlated Systems. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/dchn-p020.


This thesis describes several topics related to finite temperature studies of strongly correlated systems: finite temperature density matrix embedding theory (FT-DMET), finite temperature metal-insulator transition, and quantum algorithms including quantum imaginary time evolution (QITE), quantum Lanczos (QLanczos), and quantum minimally entangled typical thermal states (QMETTS) algorithms.

While the absolute zero temperature is not reachable, studies of physical and chemical problems at finite temperatures, especially at low temperature, is essential for understanding the quantum behaviors of materials in realistic conditions. Here we define low temperature as the temperature regime where the quantum effect is not largely dissipated due to thermal fluctuation. Treatment of systems at low temperature is specially difficult compared to both high temperature - where classical approximation can be applied - and zero temperature where only the ground state is required to describe the system of interest. FT-DMET is a wavefunction-based embedding scheme which can handle finite temperature simulations of a variety of strongly correlated problems. The "high-level in low-level" framework enables FT-DMET to tackle large bulk sizes and capture the majority of the entanglement at the same time. FT-DMET formulations and implementation details for both model systems and ab initio problems are provided in Chapter 2 and Chapter 3.

Metal-insulator transition is a common but important phase transition in many strongly correlated materials. The widely accepted scheme to distinguish an insulator from a metal is band structure theory based on a single-particle picture. However, insulating phases caused by disorder or strong correlation cannot be explained merely with the band structure. In Chapter 4, we demonstrate that electron locality/mobility is a more general criteria to detect metal-insulator transition. We further introduce complex polarization as the order parameter to reflect the electron locality/mobility and provide a formalism based on thermofield theory to evaluate the complex polarization at finite temperature.

Quantum algorithms are designed to perform simulations on a quantum device. The infrastructure of a quantum processing unit (QPU) utilizes the superposition property of quantum bits (qubits), and thus can potentially outplay the classical simulations in computational scaling for certain problems. In Chapter 5, we introduce the QITE algorithm, which can be applied to quantum simulations of both ground state and finite temperature problems. We further introduce a subspace method, QLanczos algorithm, and a a finite temperature quantum algorithm, QMETTS, where QITE is used as a building block for the two algorithms. We demonstrate above quantum algorithms with simulations on both classical computers and quantum computers.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:Quantum chemistry, strong correlation, finite temperature simulations, quantum algorithms
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Chan, Garnet K.
Thesis Committee:
  • Okumura, Mitchio (chair)
  • Miller, Thomas F.
  • Minnich, Austin J.
  • Chan, Garnet K.
Defense Date:1 December 2020
Non-Caltech Author Email:chongs0419 (AT)
Record Number:CaltechTHESIS:12102020-032212115
Persistent URL:
Related URLs:
URLURL TypeDescription adapted for Chapter 2. adapted for Chapter 5.
Sun, Chong0000-0002-8299-9094
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:14024
Deposited By: Chong Sun
Deposited On:18 Dec 2020 17:39
Last Modified:01 Nov 2021 23:46

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