Thermofield theory for finite-temperature many-body physics

Piers Coleman

Eric W. Fischer, Peter Saalfrank

We introduce a thermofield-based formulation of the multilayer multiconfigurational time-dependent Hartree (MCTDH) method to study finite temperature effects on non-adiabatic quantum dynamics from a non-stochastic, wave function perspective. Our approach is based on the formal equivalence of bosonic many-body theory at zero temperature with a doubled number of degrees of freedom and the thermal quasi-particle representation of bosonic thermofield dynamics (TFD). This equivalence allows for a transfer of bosonic many-body MCTDH as introduced by Wang and Thoss to the finite temperature framework of thermal quasi-particle TFD. As an application, we study temperature effects on the ultrafast internal conversion dynamics in pyrazine. We show that finite temperature effects can be efficiently accounted for in the construction of multilayer expansions of thermofield states in the framework presented herein. Furthermore, we find our results to agree well with existing studies on the pyrazine model based on the ρMCTDH method.

Antal Jakovác, A. Patkós

Gaurav Harsha, Thomas M. Henderson, Gustavo E. Scuseria

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 Schrödinger 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.

Bhuvanesh Sundar, Andreas Elben, Lata Kh Joshi +1 more

Abstract Information scrambling, which is the spread of local information through a system’s many-body degrees of freedom, is an intrinsic feature of many-body dynamics. In quantum systems, the out-of-time-ordered correlator (OTOC) quantifies information scrambling. Motivated by experiments that have measured the OTOC at infinite temperature and a theory proposal to measure the OTOC at finite temperature using the thermofield double state, we describe a protocol to measure the OTOC in a finite temperature spin chain that is realized approximately as one half of the ground state of two moderately-sized coupled spin chains. We consider a spin Hamiltonian with particle–hole symmetry, for which we show that the OTOC can be measured without needing sign-reversal of the Hamiltonian. We describe a protocol to mitigate errors in the estimated OTOC, arising from the finite approximation of the system to the thermofield double state. We show that our protocol is also robust to main sources of decoherence in experiments.

Francesco Paolo Mancini, M. Marinaro, H. Matsumoto