Non-iterative Triples for Transcorrelated Coupled Cluster Theory
arXiv:2408.07858 · doi:10.1021/acs.jctc.4c01062
Abstract
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. Transcorrelation introduces explicit electron correlation in the electronic Hamiltonian through similarity transformation with a correlation factor. Due to this transformation, the transcorrelated Hamiltonian includes up to three-body couplings and becomes non-Hermitian. Since the conventional coupled cluster equations are solved by projection, it is well suited to harbor non-Hermitian Hamiltonians. The arising three-body operator, however, creates a huge memory bottleneck and increases the runtime scaling of the coupled cluster equations. As it has been shown that the three-body operator can be approximated, by expressing the Hamiltonian in the normal-ordered form, we investigate this approximation for the perturbative triples correction. Results are compared with a code-generation based transcorrelated coupled cluster implementation up to quadruple excitations.
39 pages, 5 figures, 6 tables
References in corpus (27)
- Coupled-cluster theory for three-body Hamiltonians
- Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
- Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
- Extension of coupled-cluster theory with a non-iterative treatment of connected triply excited clusters to three-body Hamiltonians
- Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via non-unitary similarity transformations
- Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation
- Testing quantum electrodynamics in the lowest singlet states of beryllium atom
- Towards efficient and accurate \emph{ab initio} solutions to periodic systems via transcorrelation and coupled cluster theory
- Ab initio potential energy curve for the ground state of beryllium dimer
- Exploring non-linear correlators on AGP
- Transcorrelated Density Matrix Renormalization Group
- Accelerating the convergence of exact diagonalization with the transcorrelated method: Quantum gas in one dimension with contact interactions
- Explicitly correlated electronic structure calculations with transcorrelated matrix product operators
- Assessment of Multireference Approaches to Explicitly Correlated Full Configuration Interaction Quantum Monte Carlo
- Automatic derivation of fermionic many-body theories based on general Fermi vacua
- xTC: An efficient treatment of three-body interactions in transcorrelated methods
- A new form of transcorrelated Hamiltonian inspired by range-separated DFT
- Extension of selected configuration interaction for transcorrelated methods
- When gold is not enough: platinum standard of quantum chemistry with cost
- Studies on the Transcorrelated Method
- Transcorrelated coupled cluster methods. II. Molecular systems
- Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to -electron systems with deep core states
- Orbital optimisation in xTC transcorrelated methods
- TC++: First-principles calculation code for solids using the transcorrelated method
- Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)]
- Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
- Perturbation Calculation of the Uniform Electron Gas with a Transcorrelated Hamiltonian