Many-body quantum chemistry for the electron gas: convergent perturbative theories

Abstract

We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (Møller-Plesset, MP) and coupled cluster (CC) theories are used to study the uniform electron gas model. Our findings suggest that non-perturbative coupled cluster theories are acceptable for modelling electronic interactions in metals whilst perturbative coupled cluster theories are not. Using screened interactions, we propose a simple modification to the widely-used coupled-cluster singles and doubles plus perturbative triples method (CCSD(T)) that lifts the divergent behaviour and is shown to give very accurate correlation energies for the homogeneous electron gas.

Comments welcome. arXiv admin note: text overlap with arXiv:1208.6103

References in corpus (3)

• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
• Bulk and surface energetics of lithium hydride crystal: benchmarks from quantum Monte Carlo and quantum chemistry

Cited by in corpus (46)

• Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization
• Coupled cluster theory in materials science
• Second-order Green's function perturbation theory for periodic systems
• First principles simulations of dense hydrogen
• Spectral Functions of the Uniform Electron Gas via Coupled-Cluster Theory and Comparison to the $GW$ and Related Approximations
• Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
• From plane waves to local Gaussians for the simulation of correlated periodic systems
• Accurate Ground State Energies of Solids and Molecules from Time Dependent Density Functional Theory
• Systematic improvability in quantum embedding for real materials
• Wave function Ansatz (but Periodic) Networks and the Homogeneous Electron Gas
• Correlation-consistent Gaussian basis sets for solids made simple
• Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas
• Coupled Cluster Channels in the Homogeneous Electron Gas
• Ab-initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory
• The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
• Range Separated Brueckner Coupled Cluster Doubles Theory
• Electronic band gaps from Quantum Monte Carlo methods
• 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
• Towards efficient orbital-dependent density functionals for weak and strong correlation
• A study of the dense Uniform Electron Gas with high orders of Coupled Cluster
• Averting the infrared catastrophe in the gold standard of quantum chemistry
• Finite-temperature second-order many-body perturbation theory revisited
• Periodic Local Coupled-Cluster Theory for Insulators and Metals
• First multi-reference correlation treatment of bulk metals
• One-electron spectra and susceptibilities of 3D electron gas from self-consistent solutions of Hedin's equations
• Test set for materials science and engineering with user-friendly graphic tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
• Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory
• Range-separated double-hybrid density-functional theory applied to periodic systems
• A regularized second-order correlation method from Green's function theory
• An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
• 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
• Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches
• Large Scale Parallelization in Stochastic Coupled Cluster
• Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality
• Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids
• Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function
• Machine learning for a finite size correction in periodic coupled cluster theory calculations
• Understanding Discrepancies of Wavefunction Theories for Large Molecules
• Accelerating Stochastic Quantum Chemistry
• Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
• Ground-States for Metals from Converged Coupled Cluster Calculations
• Revisiting the Thomas-Fermi Potential for Three-Dimensional Condensed Matter Systems
• Finite temperature coupled cluster theories for extended systems