Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

Abstract

We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas at warm, dense conditions, and some simple materials. The performance on model systems at high temperatures is encouraging: for the 1-dimensional Hubbard model FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at $U=8$, and it allows for the computation of systematically improvable exchange-correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic {\it ab initio} calculations on materials.

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• Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States
• Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
• Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches
• Conservation laws in coupled cluster dynamics at finite-temperature
• Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
• Coupling electrons and vibrations in molecular quantum chemistry
• Piecewise Interaction Picture Density Matrix Quantum Monte Carlo
• Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data
• The normal state of attractive Fermi gases from coupled-cluster theory
• In-Medium Similarity Renormalization Group at Finite Temperature