Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions

Abstract

We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order Møller-Plesset perturbation theory (MP2). The convergence of the electronic correlation energy with respect to the one-electron basis set is investigated and compared to conventional MP2 theory in a finite homogeneous electron gas model. In addition to the widely used Slater-type geminal correlation factor, we also derive and investigate a novel correlation factor that we term Yukawa-Coulomb. The Yukawa-Coulomb correlation factor is motivated by analytic results for two electrons in a box and allows for a further improved convergence of the correlation energies with respect to the employed basis set. We find the combination of the infinitely delocalized plane waves and local short-ranged geminals provides a complementary, and rapidly convergent basis for the description of periodic wavefunctions. We hope that this approach will expand the scope of discrete wavefunction expansions in periodic systems.

15 pages, 13 figures

References in corpus (6)

• Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
• Many-body quantum chemistry for the electron gas: convergent perturbative theories
• Uniform electron gases. I. Electrons on a ring
• Uniform electron gases
• Quantum Monte Carlo with Coupled-Cluster wave functions
• Bulk and surface energetics of lithium hydride crystal: benchmarks from quantum Monte Carlo and quantum chemistry

Cited by in corpus (29)

• Low Depth Quantum Simulation of Electronic Structure
• Predictive GW calculations using plane waves and pseudopotentials
• Coupled cluster theory in materials science
• Fault-Tolerant Quantum Simulations of Chemistry in First Quantization
• Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
• NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
• On The Relation Between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation
• From plane waves to local Gaussians for the simulation of correlated periodic systems
• Coupled Cluster Channels in the Homogeneous Electron Gas
• Range Separated Brueckner Coupled Cluster Doubles Theory
• Towards efficient and accurate \emph{ab initio} solutions to periodic systems via transcorrelation and coupled cluster theory
• Fault-tolerant quantum simulation of materials using Bloch orbitals
• On the duality of ring and ladder diagrams and its importance for many-electron perturbation theories
• Assessment of Multireference Approaches to Explicitly Correlated Full Configuration Interaction Quantum Monte Carlo
• Range-separated double-hybrid density-functional theory applied to periodic systems
• Second-quantized fermionic operators with polylogarithmic qubit and gate complexity
• 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
• Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches
• Ab Initio Lifetime and Concomitant Double-Excitation Character of Plasmons at Metallic Densities
• Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
• Pseudopotential for the electron-electron interaction
• Binding energies of molecular solids from fragment and periodic approaches
• Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
• Direct determination of optimal real-space orbitals for correlated electronic structure of molecules
• Quantum Monte Carlo activation barrier for hydrogen dissociation on copper to unprecedented accuracy
• Optimal Particle-Conserved Linear Encoding for Practical Fermionic Simulation
• Staggered mesh method for correlation energy calculations of solids: Second order Møller-Plesset perturbation theory
• Quantum Monte Carlo method for metal catalysis: case study of hydrogen production on Pt(111)