Thermofield theory for finite-temperature coupled cluster

G Harsha, TM Henderson… - Journal of Chemical …, 2019 - ACS Publications
Journal of Chemical Theory and Computation, 2019ACS Publications
We present a coupled cluster and linear response theory to compute properties of many-
electron systems at nonzero temperatures. For this purpose, we make use of the thermofield
dynamics, which allows for a compact wave function representation of the thermal density
matrix, and extend our recently developed framework (J. Chem. Phys. 2019, 150, 154109,
DOI: 10.1063/1.5089560) to parametrize the so-called thermal state using an exponential
ansatz with cluster operators that create thermal quasiparticle excitations on a mean-field …
We present a coupled cluster and linear response theory to compute properties of many-electron systems at nonzero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wave function representation of the thermal density matrix, and extend our recently developed framework ( J. Chem. Phys. 2019, 150, 154109, DOI: 10.1063/1.5089560) to parametrize 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) and ab initio (atomic Beryllium and molecular Hydrogen) systems, while comparing with exact results.
ACS Publications
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