Range Separated Brueckner Coupled Cluster Doubles Theory

Abstract

We introduce a range-separation approximation to coupled cluster doubles (CCD) theory that successfully overcomes limitations of regular CCD when applied to the uniform electron gas. We combine the short-range ladder channel with the long-range ring channel in the presence of a Bruckner renormalized one-body interaction and obtain ground-state energies with an accuracy of 0.001 a.u./electron across a wide range of density regimes. Our scheme is particularly useful in the low-density and strongly-correlated regimes, where regular CCD has serious drawbacks. Moreover, we cure the infamous overcorrelation of approaches based on ring diagrams (i.e. the particle-hole random phase approximation). Our energies are further shown to have appropriate basis set and thermodynamic limit convergence, and overall this scheme promises energetic properties for realistic periodic and extended systems which existing methods do not possess.

5 pages, 3 figs. Now with supplementary info. Comments welcome: [email protected]

References in corpus (13)

• Continuum variational and diffusion quantum Monte Carlo calculations
• The Ground State Correlation Energy of the Random Phase Approximation from a Ring Coupled Cluster Doubles Approach
• Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Long-range-corrected hybrids including RPA correlation
• Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory
• Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase Approximation
• Many-body quantum chemistry for the electron gas: convergent perturbative theories
• Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
• Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster-Double
• Coupled Cluster Channels in the Homogeneous Electron Gas
• Quantum Monte Carlo study of the ground state of the two-dimensional Fermi fluid
• Hartree-Fock Ground State Phase Diagram of Jellium

Cited by in corpus (24)

• Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization
• Can single-reference coupled cluster theory describe static correlation?
• The description of strong correlation within self-consistent Green's function second-order perturbation theory
• Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
• Spectral Functions of the Uniform Electron Gas via Coupled-Cluster Theory and Comparison to the $GW$ and Related Approximations
• Variational coupled cluster for ground and excited states
• Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas
• Coupled Cluster Channels in the Homogeneous Electron Gas
• Towards efficient and accurate \emph{ab initio} solutions to periodic systems via transcorrelation and coupled cluster theory
• Effective Hamiltonians for the study of real metals using quantum chemical theories
• Geminal replacement models based on AGP
• A study of the dense Uniform Electron Gas with high orders of Coupled Cluster
• On the duality of ring and ladder diagrams and its importance for many-electron perturbation theories
• One-electron spectra and susceptibilities of 3D electron gas from self-consistent solutions of Hedin's equations
• Static and Dynamic Bethe-Salpeter Equations in the $T$-Matrix Approximation
• The three channels of many-body perturbation theory: $GW$, particle-particle, and electron-hole $T$-matrix self-energies
• Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory
• Comparing particle-particle and particle-hole channels of random-phase approximation
• Convergence of many-body wavefunction expansions using a plane wave basis in the thermodynamic limit
• Wave-function inspired density functional applied to the H${}_2$/H${}_2^{+}$ challenge
• Ab Initio Lifetime and Concomitant Double-Excitation Character of Plasmons at Metallic Densities
• Machine learning for a finite size correction in periodic coupled cluster theory calculations
• Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
• Addressing Strong Correlation by Approximate Coupled-Pair Methods with Active-Space and Full Treatments of Three-Body Clusters