Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

Abstract

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most widely used electronic structure technique, density functional theory (DFT), failing to describe them with standard approximations. Therefore, applications of DFT to systems where dispersion is important have traditionally been of questionable accuracy. However, the last decade has seen a surge of enthusiasm in the DFT community to tackle this problem and in so-doing to extend the applicability of DFT-based methods. Here we discuss, classify, and evaluate some of the promising schemes to emerge in recent years. A brief perspective on the outstanding issues that remain to be resolved and some directions for future research are also provided.

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Cited by in corpus (111)

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• Perspective: How good is DFT for water?
• Long-range correlation energy calculated from coupled atomic response functions
• Nuclear quantum effects enter the mainstream
• A Materials Perspective on Casimir and van der Waals Interactions
• Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides
• The Stacking in Bulk and Bilayer Hexagonal Boron Nitride
• 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
• Empirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT
• Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence
• Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
• Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
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• Next-generation non-local van der Waals density functional
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• Structural and excited-state properties of oligoacene crystals from first principles
• Solvent Induced Proton Hopping at a Water-Oxide Interface
• Fast and accurate quantum Monte Carlo for molecular crystals
• Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole
• Stratified construction of neural network based interatomic models for multicomponent materials
• Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces
• Many-body dispersion effects in the binding of adsorbates on metal surfaces
• Interpretation of van der Waals density functionals
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• Polyyne Electronic and Vibrational Properties under Environmental Interactions
• Towards an integrated modeling of the plasma-solid interface
• Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo
• How strongly do hydrogen and water molecules stick to carbon nanomaterials?
• Binding and Electronic Level Alignment of $\mathbf{\pi }$-Conjugated Systems on Metals
• The random phase approximation applied to ice
• Singles correlation energy contributions in solids
• A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
• Toward Accurate Adsorption Energetics on Clay Surfaces
• Nonlocal van der Waals functionals: The case of rare-gas dimers and solids
• Predicting Polymeric Crystal Structures by Evolutionary Algorithms
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
• Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
• Tuning quantum fluctuations with an external magnetic field: Casimir-Polder interaction between an atom and a graphene sheet
• 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
• Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation
• The role of van der Waals and exchange interactions in high-pressure solid hydrogen
• Mechanisms of adsorbing hydrogen gas on metal decorated graphene
• Atomistic-to-Continuum Multiscale Modeling with Long-Range Electrostatic Interactions in Ionic Solids
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Interactions of adsorbed CO${}_2$ on water ice at low temperatures
• Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
• Statistical Analysis of Semiclassical Dispersion Corrections
• Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene
• Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2
• van der Waals interaction in iron-chalcogenide superconductors
• Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
• Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
• Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
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• Ab-initio-based Interface Modeling and Statistical Analysis for Estimate of the Water Contact Angle on a Metallic Cu(111) Surface
• DFT-D Investigation of the Interaction Between Ir(III) Based Photosensitizers and Small Silver Clusters Ag${}_n$ ($n$=2-20, 92)
• Pressure-tuned many-body phases through $\Gamma$-K valleytronics in moiré bilayer WSe${}_2$
• Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces
• The Observed Vibron Shift in Helium-Hydrogen Mixtures are due to Quantum Nuclear and Localisation Effects, not bonding
• Mechanical properties of lateral transition metal dichalcogenide heterostructures
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
• Prediction for two spatially modulated superfluids: ${}^4$He on fluorographene and on hexagonal BN
• Novel approaches to tailor and tune light-matter interactions at the nanoscale
• Importance of Dispersion and Relativistic Effects for ORR Overpotential Calculation on Pt(111) surface
• Building bridges: matching density functional theory with experiment
• Unconventional superconductivity from electronic dipole fluctuations
• Thermodynamical study of N${}_2$ clathrate hydrate from DFT calculations