SCAN+rVV10: A promising van der Waals density functional

Abstract

The newly developed "strongly constrained and appropriately normed" (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Burke-Ernzerhof (PBE) GGA not only for strong chemical bonding, but also for the intermediate-range van der Waals (vdW) interaction. However, the long-range vdW interaction is still missing. To remedy this, we propose here pairing SCAN with the non-local correlation part from the rVV10 vdW density functional, with only two empirical parameters. The resulting SCAN+rVV10 yields excellent geometric and energetic results not only for molecular systems, but also for solids and layered-structure materials, as well as the adsorption of benzene on coinage metal surfaces. Especially, SCAN+rVV10 outperforms all current methods with comparable computational efficiencies, accurately reproducing the three most fundamental parameters---the inter-layer binding energies, inter-, and intra-layer lattice constants---for 28 layered-structure materials. Hence, we have achieved with SCAN+rVV10 a promising vdW density functional for general geometries, with minimal empiricism.

References in corpus (14)

• Electric Field Effect in Atomically Thin Carbon Films
• A Higher-Accuracy van der Waals Density Functional
• Nonlocal van der Waals density functional: The simpler the better
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• van der Waals forces in density functional theory: The vdW-DF method
• The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Are we van der Waals ready?
• Testing several recent van der Waals density functionals for layered structures
• The random phase approximation applied to solids, molecules, and graphene-metal interfaces: From weak to strong binding regimes
• Accurate semilocal density functional for condensed matter physics and quantum chemistry
• Gedanken Densities and Exact Constraints in Density Functional Theory
• Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
• A van der Waals density functional for solids

Cited by in corpus (122)

• Quantum anomalous Hall effect from intertwined moiré bands
• Magic in twisted transition metal dichalcogenide bilayers
• A Rigorous Method of Calculating Exfoliation Energies from First Principles
• Relaxation and Domain Formation in Incommensurate 2D Heterostructures
• Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
• Rehabilitation of PBE-GGA for Layered Materials
• Pressure dependence of the magic twist angle in graphene superlattices
• Performance of the strongly constrained and appropriately normed density functional for solid-state materials
• Colloquium: Physical properties of group-IV monochalcogenide monolayers
• Fractional quantum anomalous Hall states in twisted bilayer MoTe${}_2$ and WSe${}_2$
• Predictable gate-field control of spin in altermagnets with spin-layer coupling
• On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
• Twistons in a Sea of Magic
• Next-generation non-local van der Waals density functional
• Origins of the structural phase transitions in MoTe${}_2$ and WTe${}_2$
• Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r${}^2$SCAN+rVV10
• Coexistence of ultraheavy and ultrarelativistic Dirac quasiparticles in sandwiched trilayer graphene
• Re-thinking CO adsorption on transition-metal surfaces: Density-driven error?
• Discovery of Weyl nodal lines in a single-layer ferromagnet
• Nonlocal van der Waals functionals for solids: Choosing an appropriate one
• Deorbitalized meta-GGA Exchange-Correlation Functionals in Solids
• Evaluation of van der Waals density functionals for layered materials
• Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes
• Meta-GGA Performance in Solids at Almost GGA Cost
• Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures
• Electronic Structure of Cesium-based Photocathode Materials from Density Functional Theory: Performance of PBE, SCAN, and HSE06 functionals
• Nodal Line Spin-gapless Semimetals and High-quality Candidate Materials
• Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
• Phase transitions in inorganic halide perovskites from machine learning potentials
• Moiré of Moiré: Modeling Mechanical Relaxation in Incommensurate Trilayer van der Waals Heterostructures
• Reversible Electrochemical Phase Change in Monolayer to Bulk MoTe2 by Ionic Liquid Gating
• A microscopic description of acid-base equilibrium
• Shortcomings of meta-GGA functionals when describing magnetism
• Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
• Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
• Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals
• Stability of charged sulfur vacancies in 2D and bulk MoS${}_2$ from plane-wave density functional theory with electrostatic corrections
• 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
• Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
• Is Twisted Bilayer Graphene Stable under Shear?
• A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe
• Pressure induced gap modulation and topological transitions in twisted bilayer and double bilayer graphene
• Giant proximity exchange and flat Chern band in 2D magnet-semiconductor heterostructures
• Hydrocarbons under pressure: phase diagrams and surprising new compounds in the C-H system
• DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
• Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen
• Realization of a two-dimensional checkerboard lattice in monolayer Cu${}_2$N
• van der Waals density functional with corrected $C_6$ coefficients
• Strong bulk photovoltaic effect and second-harmonic generation in two-dimensional selenium and tellurium
• Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional
• Common surface structures of graphene and Au(111) : The effect of rotational angle on adsorption and electronic properties
• Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
• Faraday-cage screening reveals intrinsic aspects of the van der Waals attraction
• eQE 2.0: Subsystem DFT Beyond GGA Functionals
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• Group-IV monochalcogenide monolayers: two-dimensional ferroelectrics with weak intra-layer bonds and a phosphorene-like monolayer dissociation energy
• Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard $U$
• Exchange functionals based on finite uniform electron gases
• Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation
• Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
• Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry
• Lithium intercalation in MoS${}_2$ bilayers and implications for moiré flat bands
• Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles
• Multi-layered atomic relaxation in van der Waals heterostructures
• Energy scaling law for nanostructured materials
• Importance of van der Waals interactions for ab initio studies of topological insulators
• Simple way to apply nonlocal van der Waals functionals within all-electron methods
• Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
• 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
• Nodal line semimetal states in positive electrode material of lead-acid battery: Lead dioxide family and its derivatives
• A Quantum Monte Carlo study of the structural, energetic, and magnetic properties of two-dimensional (2D) H and T phase VSe${}_2$
• Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
• Strong electron-phonon coupling and carrier self-trapping in Sb${}_2$S${}_3$
• Reproducibility of Potential Energy Surfaces of Organic/Metal Interfaces on the Example of PTCDA on Ag(111)
• Weyl Nodal Line-Surface Half-metal in CaFeO${}_3$
• Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites
• Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
• Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures
• A pathway towards high throughput Quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) $Ga{S}_{x}S{e}_{1-x}$
• Quasiparticle and Excitonic Structures of Few-layer and Bulk GaSe: Interlayer Coupling, Self-energy, and Electron-hole Interaction
• Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
• Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
• Revealing the Low Temperature Phase of FAPbI${}_3$ using A Machine-Learned Potential
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Comprehensive understanding of H adsorption on MoO3 from systematic ab initio simulations
• Kinetic mechanism for reversible structural transition in MoTe2 induced by excess charge carriers
• Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
• Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces
• Accurate Prediction of Bonding Properties by A Machine Learning-based Model using Isolated States Before Bonding
• Atomistic origins of asymmetric charge-discharge kinetics in off-stoichiometric LiNiO${}_2$
• Ground-States for Metals from Converged Coupled Cluster Calculations
• Designing Xenes with Two-Dimensional Triangular Lattice
• First principles studies of the electronic and structural properties of the rutile VO${}_2$(110) surface and its oxygen-rich terminations
• Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials
• Tuning energy barriers by doping 2D group-IV monochalcogenides
• Phase behaviour of (Ti:Mo)S${}_2$ binary alloys arising from electron-lattice coupling
• Partially deorbitalized meta-GGA
• Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions
• A Multi-Technique Study of C2H4 Adsorption on a Model Single-Atom Rh1 Catalyst
• Metamagnetic Transitions in Few-Layer CrOCl Controlled by Magnetic Anisotropy Flipping
• Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5
• Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density
• Stability of hypothetical AgIICl2 polymorphs under high pressure, revisited : a computational study
• Carboxyl and Amine Functionalized Carboranethiol SAMs on Au(111) : A Dispersion Corrected Density Functional Theory Study
• Atomistic Modeling of Methane and Carbon Dioxide Structure I Gas Hydrates Under Pressure: Guest Effects and Properties
• Cooperative CO${}_2$ capture via oxalate formation on metal-decorated graphene
• Geometric origins of topological insulation in twisted layered semiconductors
• Charge distribution at metal-multilayered semiconductor interfaces
• Correlating surface energy with adsorption energy by means of intrinsic characteristics of substrates
• Super Moiré Domain Tessellations, Sliding Ferroelectricity, and Reconfigurable Quantum Dot Arrays in Twisted Trilayer Hexagonal Boron Nitride
• Exchange-Correlation Functionals in 2D Materials: Applications, Challenges, and Limitations
• Theoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite
• Quantum buckling in metal-organic framework materials
• Deep vacancy induced low-density fluxional interfacial water
• Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen Doped Graphene
• Spin-textured Chern bands in AB-stacked transition metal dichalcogenide bilayers
• Improving the description of interlayer bonding in TiS2 by Density Functional Theory
• GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
• Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties