# Thermofield theory for finite-temperature coupled cluster

## TL;DR

This paper develops a thermofield coupled cluster approach to accurately compute properties of many-electron systems at finite temperatures, extending previous methods with a thermal quasiparticle framework and benchmarking on model and real systems.

## Contribution

It introduces a thermofield-based coupled cluster method with an exponential ansatz for thermal states, enabling finite-temperature electronic structure calculations.

## Key findings

- Accurately computed properties of model and real systems at finite temperature.
- Validated the method against exact results for benchmark systems.
- Extended the thermofield framework to coupled cluster theory.

## Abstract

We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wavefunction representation of the thermal density matrix, and extend our recently developed framework [J. Chem. Phys. 150, 154109 (2019)] to parameterize the so-called thermal state using an exponential ansatz with cluster operators that create thermal quasiparticle excitations on a mean-field reference. As benchmark examples, we apply this method to both model (one-dimensional Hubbard and Pairing) as well as ab-initio (atomic Beryllium and molecular Hydrogen) systems, while comparing with exact results.