Nonlocal van der Waals density functional: The simpler the better

Abstract

We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability.

References in corpus (6)

• Van der Waals Density Functional for General Geometries
• A Higher-Accuracy van der Waals Density Functional
• Van der Waals density functional: an appropriate exchange functional
• Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
• Relevance of the slowly-varying electron gas to atoms, molecules, and solids
• Low Temperature Electronic Transport and Electron Transfer through Organic Macromolecules

Cited by in corpus (159)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Van der Waals density functionals applied to solids
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Recent developments in the PySCF program package
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• van der Waals forces in density functional theory: The vdW-DF method
• Perspective: How good is DFT for water?
• Long-range correlation energy calculated from coupled atomic response functions
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• SCAN+rVV10: A promising van der Waals density functional
• SIESTA: recent developments and applications
• Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles
• Spin signature of nonlocal-correlation binding in metal organic frameworks
• How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values
• Growth of Epitaxial Graphene: Theory and Experiment
• Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• The role of van der Waals forces in water adsorption on metals
• Rehabilitation of PBE-GGA for Layered Materials
• Empirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT
• Dielectric continuum methods for quantum chemistry
• SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
• Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
• Polarization effects in ionic solids and melts
• Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets
• Density-functional model for van der Waals interactions: Unifying many-body atomic approaches with nonlocal functionals
• First Principles Investigations of the Atomic, Electronic, and Thermoelectric Properties of Equilibrium and Strained Bi2Se3 & Bi2Te3, with van der Waals Interactions
• Are we van der Waals ready?
• r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
• Testing several recent van der Waals density functionals for layered structures
• Charge Transfer as a Ubiquitous Mechanism in Determining the Negative Charge at Hydrophobic Interfaces
• Structural and electronic transformation in low-angle twisted bilayer graphene
• Twistons in a Sea of Magic
• Delocalization errors in density functional theory are essentially quadratic in fractional occupation number
• Next-generation non-local van der Waals density functional
• Strain-shear coupling in bilayer MoS2
• Elastic properties of bulk and low-dimensional materials using Van der Waals density functional
• Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r${}^2$SCAN+rVV10
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• A periodic Energy Decomposition Analysis (pEDA) method for the Investigation of Chemical Bonding in Extended Systems
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
• Structural and excited-state properties of oligoacene crystals from first principles
• Nonlocal van der Waals functionals for solids: Choosing an appropriate one
• Impact of Surface Charging on Catalytic Processes
• Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
• A van der Waals density functional for solids
• Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
• PubChemQC PM6: A dataset of 221 million molecules with optimized molecular geometries and electronic properties
• Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces
• An overview of self-consistent field calculations within finite basis sets
• Interaction between water and carbon nanostructures: How good are current density functional approximations?
• Moiré of Moiré: Modeling Mechanical Relaxation in Incommensurate Trilayer van der Waals Heterostructures
• Gaussian Process-Based Refinement of Dispersion Corrections
• Room temperature compressibility and diffusivity of liquid water from first principles
• Pressure dependence of direct optical transitions in ReS2 and ReSe2
• How strongly do hydrogen and water molecules stick to carbon nanomaterials?
• Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
• Singles correlation energy contributions in solids
• Nonlocal van der Waals functionals: The case of rare-gas dimers and solids
• Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
• Magnon valley Hall effect in CrI3-based vdW heterostructures
• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Evolving symbolic density functionals
• Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
• Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
• Van der Waals Interactions in Density Functional Theory by combining the Quantum Harmonic Oscillator-model with Localized Wannier Functions
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
• Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections
• Statistical Analysis of Semiclassical Dispersion Corrections
• Atomic electronic structure calculations with Hermite interpolating polynomials
• Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
• Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen
• Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics
• Orientation before destruction. A multiscale molecular dynamics study
• Molecular bonding with the RPAx: from weak dispersion forces to strong correlation
• van der Waals density functional with corrected $C_6$ coefficients
• Common surface structures of graphene and Au(111) : The effect of rotational angle on adsorption and electronic properties
• Raman and Far Infrared Synchrotron Nanospectroscopy of Layered Crystalline Talc: Vibrational Properties, Interlayer Coupling and Symmetry Crossover
• Exploring Avenues Beyond Revised DSD Functionals: II. Random-Phase Approximation and scaled MP3 corrections
• Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard $U$
• libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• eQE 2.0: Subsystem DFT Beyond GGA Functionals
• Towards the same line of liquid-liquid phase transition of dense hydrogen from various theoretical predictions
• Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
• Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation
• Range-separated meta-GGA functional designed for noncovalent interactions
• Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
• Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules
• Grad DFT: a software library for machine learning enhanced density functional theory
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on noble-metal surfaces: Xe on Ag(111), Au(111), and Cu(111)
• Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl
• Simple way to apply nonlocal van der Waals functionals within all-electron methods
• Performance of Localized-Orbital Coupled Cluster Approaches for the Conformational Energies of Longer n-alkane Chains
• A General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion Approaches
• Random Phase Approximation Applied to Many-Body Noncovalent Systems
• Molecule-surface interaction from van der Waals-corrected semilocal density functionals: the example of thiophene on transition-metal surfaces
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional
• Effect of dispersion interactions on the properties of LiF in condensed phases
• Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
• Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density-functional formulation, and nature of steady-state forces
• Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments
• Additive atomic approximation for relativistic effects: a two-component Hamiltonian for molecular electronic structure calculations
• Data-driven and constrained optimization of semi-local exchange and non-local correlation functionals for materials and surface chemistry
• A variational approach to London dispersion interactions without density distortion
• How good are recent density functionals for ground and excited states of one-electron systems?
• Electronic structure of water from Koopmans-compliant functionals
• Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
• Simple exchange hole models for long-range-corrected density functionals
• Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
• Size-dependent commensurability and its possible role in determining the frictional behavior of adsorbed systems
• Non-additive Non-interacting Kinetic Energy of Rare Gas Dimers
• A Harris-type van der Waals density functional scheme
• Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab-initio calculations
• Multi-frequency Shubnikov-de Haas oscillations in topological semimetal Pt${}_2$HgSe${}_3$
• Machine learning for accuracy in density functional approximations
• One-electron self-interaction error and its relationship to geometry and higher orbital occupation
• High pressure Raman study of the quantum magnet (C${}_4$H${}_{12}$N${}_2$)Cu${}_2$Cl${}_6$
• Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
• Density functional benchmark for quadruple hydrogen bonds
• Pressure-tuned many-body phases through $\Gamma$-K valleytronics in moiré bilayer WSe${}_2$
• Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
• Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces
• Decomposed Mean-Field Simulations of Local Properties in Condensed Phases
• Kinetic mechanism for reversible structural transition in MoTe2 induced by excess charge carriers
• Proximity-induced spin-orbit coupling in phosphorene on a WSe${}_2$ monolayer
• A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
• Localization versus inhomogeneous superfluidity: Submonolayer He-4 on fluorographene, hexagonal boron nitride, and graphene
• Band alignment of monolayer CaP${}_3$, CaAs${}_3$, BaAs${}_3$ and the role of $p$-$d$ orbital interactions in the formation of conduction band minima
• Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-WSe${}_2$ heterostructure
• Regularized Perturbation Theory for Ab initio Solids
• Proximity-enabled control of spin-orbit coupling in phosphorene symmetrically and asymmetrically encapsulated by WSe${}_2$ monolayers
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Phase behaviour of (Ti:Mo)S${}_2$ binary alloys arising from electron-lattice coupling
• Sliding properties of Transition Metal Dichalcogenide bilayers
• Stretching bonds in Density Functional Theory without artificial symmetry breaking
• Probing Intrinsic Elastic Properties of Multilayer Graphene -- a New Mechanical Constant
• First-principles calculation of higher-order elastic constants from divided differences
• CateCom: a practical data-centric approach to categorization of computational models
• Prediction for two spatially modulated superfluids: ${}^4$He on fluorographene and on hexagonal BN
• Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
• Enhanced Linear Dichroism of Flattened-Edge Black Phosphorus Nanoribbons
• Alchemical perturbation density functional theory (APDFT)
• Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four
• Accelerating Density Fitting with Adaptive-precision and 8-bit Integer on AI Accelerators
• The Photochemical Birth of the Hydrated Electron in Liquid Water
• Electronic structure of liquid xenon in the context of light dark matter direct detection
• Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
• Density sensitivity of empirical functionals
• Improving the description of interlayer bonding in TiS2 by Density Functional Theory
• Exchange-Correlation Functionals in 2D Materials: Applications, Challenges, and Limitations
• The Transferability Limits of Static Benchmarks
• Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
• The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors