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Thermofield Theory for Finite-Temperature Coupled Cluster.

Gaurav Harsha1, Thomas M Henderson1,2, Gustavo E Scuseria1,2

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Many-Body Theory

Background:

  • Calculating properties of many-electron systems at nonzero temperatures is computationally challenging.
  • Existing methods often struggle with accurately representing thermal states.
  • Thermofield dynamics offers a compact wave function representation of the thermal density matrix.

Purpose of the Study:

  • To develop and apply a coupled cluster and linear response theory for computing properties of many-electron systems at nonzero temperatures.
  • To extend a recently developed framework for parametrizing thermal states.
  • To validate the new method using benchmark model and ab initio systems.

Main Methods:

  • Utilizing thermofield dynamics for thermal density matrix representation.
  • Employing an exponential ansatz with cluster operators to create thermal quasiparticle excitations.
  • Applying coupled cluster and linear response theory.

Main Results:

  • Successfully computed properties of many-electron systems at nonzero temperatures.
  • Demonstrated the method's applicability to model systems (1D Hubbard, Pairing) and ab initio systems (Beryllium, Hydrogen).
  • Achieved results comparable to exact calculations.

Conclusions:

  • The presented coupled cluster and linear response theory, combined with thermofield dynamics, provides an accurate and efficient method for studying thermal properties of quantum systems.
  • The framework is versatile, applicable to both model and realistic systems.
  • This work advances the computational capabilities in quantum chemistry and condensed matter physics.