Thermofield Theory for Finite-Temperature Quantum Chemistry

Abstract

Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal footing. We here show that it also has an excellent potential for studying thermal properties of electronic systems in physics and chemistry. We describe a general framework for constructing finite temperature correlated wave function methods typical of ground state methods. We then introduce two distinct approaches to the resulting imaginary time Schrodinger equation, which we refer to as fixed-reference and covariant methods. As an example, we derive the two corresponding versions of thermal configuration interaction theory, and apply them to the Hubbard model, while comparing with exact benchmark results.

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• Using density matrix quantum Monte Carlo for calculating exact-on-average energies for ab-initio Hamiltonians in a finite basis set
• Determining the ensemble N-representability of Reduced Density Matrices
• Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
• Thermal coupled cluster theory for SU(2) systems
• Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-based Approach
• Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules
• A Thermofield-based Multilayer Multiconfigurational Time-Dependent Hartree Approach to Non-Adiabatic Quantum Dynamics at Finite Temperature