Linearized Coupled Cluster Correction on the Antisymmetric Product of 1 reference orbital Geminals

Abstract

We present a Linearized Coupled Cluster (LCC) correction based on an Antisymmetric Product of 1 reference orbital Geminals (AP1roG) reference state. In our LCC ansatz, the cluster operator is restricted to double and to single and double excitations as in standard single-reference CC theory. The performance of the AP1roG-LCC models is tested for the dissociation of diatomic molecules (C${}_2$ and F${}_2$), spectroscopic constants of the uranyl cation (UO${}_2^{2+}$), and the symmetric dissociation of the H${}_{50}$ hydrogen chain. Our study indicates that an LCC correction based on an AP1roG reference function is more robust and reliable than corrections based on perturbation theory, yielding spectroscopic constants that are in very good agreement with theoretical reference data.

9 pages, 4 figures

References in corpus (7)

• Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group
• Entanglement Measures for Single- and Multi-Reference Correlation Effects
• Quasiparticle Coupled Cluster Theory for Pairing Interactions
• Projected seniority-two orbital optimization of the Antisymmetric Product of one-reference orbital Geminal
• An exactly size consistent geminal power via Jastrow factor networks in a local one particle basis
• Dynamical Mean-Field Theory for Quantum Chemistry
• The lowest singlet-triplet excitation energy of BN: a converged coupled cluster perspective

Cited by in corpus (37)

• A Jastrow-type decomposition in quantum chemistry for low-depth quantum circuits
• Excited States From State Specific Orbital Optimized Pair Coupled Cluster
• Targeting excited states in all-trans polyenes with electron-pair states
• Variational coupled cluster for ground and excited states
• Targeting doubly-excited states with Equation of Motion Coupled Cluster theory restricted to double excitations
• Analysis of two-orbital correlations in wavefunctions restricted to electron-pair states
• Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
• Benchmarking the accuracy of seniority-zero wavefunction methods for non-covalent interactions
• Orbital entanglement and correlation from pCCD-tailored Coupled Cluster wave functions
• Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective
• Assessing the accuracy of simplified Coupled Cluster methods for electronic excited states in f0 actinide compounds
• Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction
• Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
• Density Matrices of Seniority-Zero Geminal Wavefunctions
• Reduced Density Matrices / Static Correlation Functions of Richardson-Gaudin States Without Rapidities
• Seniority and Hierarchy Configuration Interaction for Radicals and Excited States
• A configuration interaction correction on top of pair coupled cluster doubles
• Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths
• Static Embedding with Pair Coupled Cluster Doubles Based Methods
• Active Space Pair 2-Electron Reduced Density Matrix Theory for Strong Correlation
• Influence of broken-pair excitations on the exact pair wavefunction
• The seniority quantum number in Tensor Network States
• Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited state Properties
• New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides
• Benchmarking ionization potentials from the simple pCCD model
• Coupled cluster method tailored with quantum computing
• Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
• Antisymmetrized Geminal Powers with Larger Chemical Basis Sets
• Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
• Seniority-Zero Canonical Transformation Theory: Reducing Truncation Error with Late Truncation
• Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
• Seniority-zero Linear Canonical Transformation Theory
• Jordan-Wigner Transformation for the Description of Strong Correlation in Fermionic Systems
• Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field
• Seniority-zero Quadratic Canonical Transformation Theory
• Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree
• Transition density matrices of Richardson-Gaudin states