Random-phase approximation and its applications in computational chemistry and materials science

Abstract

The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its applications to realistic systems. With several illustrating applications, we discuss the implications of RPA for computational chemistry and materials science. The computational cost of RPA is also addressed which is critical for its widespread use in future applications. In addition, current correction schemes going beyond RPA and directions of further development will be discussed.

25 pages, 11 figures, published online in J. Mater. Sci. (2012)

References in corpus (13)

• A Higher-Accuracy van der Waals Density Functional
• Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
• 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
• Long-range-corrected hybrids including RPA correlation
• Assessment of correlation energies based on the random-phase approximation
• Efficient and accurate calculation of exact exchange and RPA correlation energies in the Adiabatic-Connection Fluctuation-Dissipation theory
• Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
• Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach
• Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms
• Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
• The correlation potential in density functional theory at the GW-level: spherical atoms
• Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation

Cited by in corpus (145)

• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• GPAW: An open Python package for electronic-structure calculations
• Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
• Self-consistent GW: All-electron implementation with localized basis functions
• Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem
• The random phase approximation applied to solids, molecules, and graphene-metal interfaces: From weak to strong binding regimes
• Benchmark of GW approaches for the GW100 testset
• 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
• Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
• Quantum Computing for Molecular Biology
• Assessing density functionals using many body theory for hybrid perovskites
• Evaluation of van der Waals density functionals for layered materials
• Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx
• Many-body dispersion effects in the binding of adsorbates on metal surfaces
• Interpretation of van der Waals density functionals
• Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
• Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
• All-electron Gaussian-based $G_0{W}_0$ for Valence and Core Excitation Energies of Periodic Systems
• Automation methodologies and large-scale validation for $GW$, towards high-throughput $GW$ calculations
• Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
• Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
• Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster-Double
• Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation
• Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels
• Phase Transitions of Zirconia: Machine-Learned Force Fields Beyond Density Functional Theory
• Accurate Ground State Energies of Solids and Molecules from Time Dependent Density Functional Theory
• Interatomic force constants including the DFT-D dispersion contribution
• Two-to-three dimensional transition in neutral gold clusters: the crucial role of van der Waals interactions and temperature
• Cubic scaling algorithms for RPA correlation using interpolative separable density fitting
• Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules
• Connections and performances of Green's function methods for charged and neutral excitations
• Density Functional Theory for Electronic Excited States
• Beyond the random phase approximation: Improved description of short range correlation by a renormalized adiabatic local density approximation
• Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
• Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)
• Singles correlation energy contributions in solids
• Coupled Cluster Channels in the Homogeneous Electron Gas
• Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
• Green functions and self-consistency: insights from the spherium model
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
• Structure of a Water Monolayer on the Anatase TiO${}_2$(101) Surface
• Correlation energy within exact-exchange ACFD theory: systematic development and simple approximations
• Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
• Beyond the random phase approximation with a local exchange vertex
• Dispersion corrections in graphenic systems: a simple and effective model of binding
• Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange
• Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms
• Exploring the Statically Screened $G3W2$ Correction to the $GW$ Self-Energy: Charged Excitations and Total Energies of Finite Systems
• Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
• Lattice energies of molecular solids from the random phase approximation with singles corrections
• Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW
• Electronic and Optical properties of Metallic Nitride: A comparative study between the MN (M=Al, Ga, In, Tl) monolayers
• Vibrational and dielectric properties of the bulk transition metal dichalcogenides
• Dielectric matrix formulation of correlation energies in the Random Phase Approximation (RPA): inclusion of exchange effects
• Beyond the RPA on the cheap: improved correlation energies with the efficient "Radial Exchange Hole" kernel
• Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids
• Extension of many-electron theory and approximate density functionals to fractional charges and fractional spins
• Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
• A similarity renormalization group approach to Green's function methods
• A 'moment-conserving' reformulation of GW theory
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Connections between many-body perturbation and coupled-cluster theories
• Molecular bonding with the RPAx: from weak dispersion forces to strong correlation
• Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation
• In2O3 doped with hydrogen: electronic structure and optical properties from the pseudopotential Self-Interaction Corrected Density Functional Theory and the Random Phase Approximation
• Elimination of the linearization error and improved basis-set convergence within the FLAPW method
• Low-Scaling Algorithm for the Random Phase Approximation using Tensor Hypercontraction with k-point Sampling
• Electronic Band Structure of Cuprous and Silver Halides: a Numerically Accurate All-Electron $GW$ Study
• All-electron self-consistent GW in the Matsubara-time domain: implementation and benchmarks of semiconductors and insulators
• Towards Pair Atomic Density Fitting for Correlation Energies with Benchmark Accuracy
• Density functional formulation of the Random Phase Approximation for inhomogeneous fluids: application to the Gaussian core and Coulomb particles
• Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
• How polarizabilities and $C_6$ coefficients actually vary with atomic volume
• Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies
• 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
• RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods
• FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory
• Hubbard-$U$ corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO${}_2$, and NiO
• Extending Density Matrix Embedding: A Static Two-Particle Theory
• Emergent Behavior in Strongly Correlated Electron Systems
• Comparing particle-particle and particle-hole channels of random-phase approximation
• Machine learning density functionals from the random-phase approximation
• Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation
• Gaussian-Based Quasiparticle Self-Consistent $GW$ for Periodic Systems
• Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random Phase Approximation
• Wave-function inspired density functional applied to the H${}_2$/H${}_2^{+}$ challenge
• Assessment of the second-order statically screened exchange correction to the random phase approximation for correlation energies
• Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties
• Reaction energetics of Hydrogen on the Si(100) surface: A periodic many-electron theory study
• Van der Waals forces and electron-electron interactions in two strained graphene layers
• Random phase approximation with exchange for an accurate description of crystalline polymorphism
• Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
• A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory
• Effect of dynamical screening in the Bethe-Salpeter framework: Excitons in crystalline naphthalene
• Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
• The influence of anti-site defects and stacking faults on the magneto crystalline anisotropy of FePt
• Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation
• Exploring N-rich phases in LixNy clusters for hydrogen storage at nano-scale
• Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
• Casimir Self-Interaction Energy Density of Quantum Electrodynamic Fields
• Buckling effects in AlN monolayers: Shifting and enhancing optical characteristics from the UV to the near visible light range
• Introduction to statistical field-theory: from a toy model to a one-component plasma
• Anomalous scaling at non-thermal fixed points of the sine-Gordon model
• $GW$ self-screening error and its correction using a local density functional
• Staggered mesh method for correlation energy calculations of solids: Random phase approximation in direct ring coupled cluster doubles and adiabatic connection formalisms
• Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method
• Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation
• Plane wave basis set correction methods for RPA correlation energies
• Phase Stability of the Argon Crystal: A First-Principles Study Based on Random Phase Approximation plus Renormalized Single Excitation Corrections
• New insights into the 1D carbon chain through the RPA
• Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods
• Casimir-Polder size consistency -- a constraint violated by some dispersion theories
• Planar buckling controlled optical conductivity of SiC monolayer from Deep-UV to visible light region: A first-principles study
• Dynamical response theory of interacting Majorana fermions and its application to generic Kitaev quantum spin liquids in a field
• Inhomogeneous fluid of penetrable-spheres: application of the random phase approximation
• Generalized many-body perturbation theory for the electron correlation energy: multi-reference random phase approximation via diagrammatic resummation
• Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
• High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
• On Green's function embedding using sum-over-pole representations
• Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
• Duality of particle-hole and particle-particle theories for strongly correlated electronic systems
• Optimal power series expansions of the Kohn-Sham potential
• Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
• Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem
• A convenient Keldysh contour for thermodynamically consistent perturbative and semiclassical expansions
• Assessing many-body methods on the potential energy surface of the (H${}_2$)${}_2$ hydrogen dimer
• Self-consistent random phase approximation and optimized hybrid functionals for solids
• Ab initio phase diagram of PbSe crystals calculated with the Random Phase Approximation
• Revisiting the Thomas-Fermi Potential for Three-Dimensional Condensed Matter Systems
• Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer
• Block Tensor Decomposition: A dual grid scheme with formal O(N3) for THC decomposition of molecular systems
• Optimized effective potential forces with the plane-wave and pseudopotential method
• Homogeneous Electron Liquid in Arbitrary Dimensions: Exchange and Correlation Using the Singwi-Tosi-Land-Sjölander Approach
• Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs
• Levy-Lieb Principle meets Quantum Monte Carlo
• Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage
• General Many-Body Perturbation Framework for Moiré Systems
• Self-Consistent Random Phase Approximation from Projective Truncation Approximation Formalism
• Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study
• LibppRPA: An Open-Source Library for Particle-Particle Random Phase Approximation
• Efficient Random Phase Approximation for Diradicals
• Detectability of core level crossing and electronic topological transformations: the case of Osmium
• Study of the buckling effects on the electrical and optical properties of the group III-Nitride monolayers