Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections

Abstract

Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a "range-separated hybrid" functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well-adapted to describe van der Waals complexes, like rare gas dimers.

8 pages, 1 figure, submitted to Phys. Rev. A

References in corpus (5)

• Van der Waals Density Functional for General Geometries
• Van der Waals Energies in Density Functional Theory
• Long-range/short-range separation of the electron-electron interaction in density functional theory
• A density functional theory with correct long-range asymptotic behavior
• Short-range exchange and correlation energy density functionals: beyond the local density approximation

Cited by in corpus (73)

• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• 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
• Empirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT
• Van der Waals interactions in DFT made easy by Wannier functions
• Double-hybrid density-functional theory made rigorous
• Long-range-corrected hybrids including RPA correlation
• Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
• 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
• Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications
• Local-spin-density functional for multideterminant density functional theory
• Multi-configuration time-dependent density-functional theory based on range separation
• Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
• A multiconfigurational hybrid density-functional theory
• Design and Analysis of Machine Learning Exchange-Correlation Functionals via Rotationally Invariant Convolutional Descriptors
• Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
• Density functional theory for strongly-interacting electrons: Perspectives for Physics and Chemistry
• Exploring Avenues Beyond Revised DSD Functionals: I. range separation, with xDSD as a special case
• Range separated functionals in the density functional based tight binding method: Formalism
• Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
• A general range-separated double-hybrid density-functional theory
• A Density-Based Basis-Set Correction For Wave Function Theory
• Benefits of Range-separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Dataset of Reaction Energies and Barrier Heights
• Basis convergence of range-separated density-functional theory
• Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
• Analysis of double hybrid density-functionals along the adiabatic connection
• Double-hybrid density-functional theory with meta-generalized-gradient approximations
• Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
• Exploring the Statically Screened $G3W2$ Correction to the $GW$ Self-Energy: Charged Excitations and Total Energies of Finite Systems
• A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade
• Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states
• Chemically Accurate Excitation Energies With Small Basis Sets
• Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel
• Double hybrid density-functional theory using the Coulomb-attenuating method
• Fractional-charge and fractional-spin errors in range-separated density-functional theory
• A basis-set error correction based on density-functional theory for strongly correlated molecular systems
• Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
• Explicitly correlated double hybrid DFT: a comprehensive analysis of the basis set convergence on the GMTKN55 database
• Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework
• Scaling relations, virial theorem and energy densities for long-range and short-range density functionals
• Electronic excitations from a linear-response range-separated hybrid scheme
• Electron Correlation: Nature's Weird and Wonderful Chemical Glue
• Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation
• Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
• Calculating excited states of molecular aggregates by the renormalized excitonic method
• Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
• Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory
• Double-hybrid density-functional theory applied to molecular crystals
• Range-separated double-hybrid density-functional theory applied to periodic systems
• Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
• Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
• Models and corrections: range separation for electronic interaction -- lessons from density functional theory
• A new form of transcorrelated Hamiltonian inspired by range-separated DFT
• Intracule densities in the strong-interaction limit of density functional theory
• Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory
• Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation
• Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
• Excitation energies along a range-separated adiabatic connection
• Assessment of the second-order statically screened exchange correction to the random phase approximation for correlation energies
• Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities
• Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra
• Range separation combined with the Overhauser model: Application to the H${}_2$ molecule along the dissociation curve
• Combining Density Functional Theory and Green's Function Theory: Range-Separated, Non-local, Dynamic, and Orbital-Dependent Hybrid Functional
• Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
• Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom
• Does GLPT2 Offer Any Actual Benefit Over Conventional HF-MP2 In the Context of Double-Hybrid Density Functionals?
• Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states
• Semiclassical Dispersion Corrections efficiently improve Multi-Configurational Theory with Short-Range Density-Functional Dynamic Correlation
• Local random phase approximation with projected oscillator orbitals
• Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom
• Closed-form expressions for correlated density matrices: application to dispersive interactions and example of (He)2