First-principles description of correlation effects in layered materials. - Wikidata - awgldk - TriplyDB

First-principles description of correlation effects in layered materials.

First-principles description of correlation effects in layered materials.

http://www.wikidata.org/entity/Q51941290

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A first-principles study of weakly bound molecules using exact exchange and the random phase approximation.Hybrid functionals including random phase approximation correlation and second-order screened exchange.Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions.Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions.Pulse-induced nonequilibrium dynamics of acetylene inside carbon nanotube studied by an ab initio approach Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.Origin of band gaps in graphene on hexagonal boron nitride Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels.Insights into the spurious long-range nature of local r-dependent non-local exchange-correlation kernels.Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel.The registry index: a quantitative measure of materials' interfacial commensurability.Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation Molecular adsorption induces the transformation of rhombohedral- to Bernal-stacking order in trilayer graphene.Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states.An assessment of the random-phase approximation functional and characteristics analysis for noncovalent cation-π interactions.Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory.Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning.Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites.Ab initio calculation of van der Waals bonded molecular crystals.Singles correlation energy contributions in solids.Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: theory and applications to the benzene dimer.Phonon transport at the interfaces of vertically stacked graphene and hexagonal boron nitride heterostructures.Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation.Binding energy of adsorbates on a noble-metal surface: exchange and correlation effects.Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.Sliding mechanisms in multilayered hexagonal boron nitride and graphene: the effects of directionality, thickness, and sliding constraints.Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.Random-phase-approximation-based correlation energy functionals: benchmark results for atoms.Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO Beyond the random phase approximation: Improved description of short-range correlation by a renormalized adiabatic local density approximation Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding Ultrathin high-temperature oxidation-resistant coatings of hexagonal boron nitride Ab initiolattice dynamics and electron-phonon coupling of Bi(111)Modifying the Interlayer Interaction in Layered Materials with an Intense IR Laser Molecular bonding with the RPAx: From weak dispersion forces to strong correlation Doping of hexagonal boron nitride via intercalation: A theoretical prediction

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First-principles description of correlation effects in layered materials.

http://www.wikidata.org/entity/Q51941290

description

2006 nî lūn-bûn

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2006年の論文

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2006年学术文章

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2006年学术文章

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2006年学术文章

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2006年学术文章

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2006年学术文章

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2006年学术文章

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2006年學術文章

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2006年學術文章

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name

First-principles description of correlation effects in layered materials.

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First-principles description of correlation effects in layered materials.

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type

label

First-principles description of correlation effects in layered materials.

@en

First-principles description of correlation effects in layered materials.

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prefLabel

First-principles description of correlation effects in layered materials.

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First-principles description of correlation effects in layered materials.

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Physical Review Letters

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First-principles description of correlation effects in layered materials

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P García-González

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Density-Functional Theory for Time-Dependent Systems

Theory of graphitic boron nitride nanotubes

Generalized Gradient Approximation Made Simple

Self-Consistent Equations Including Exchange and Correlation Effects

Asymptotics of the Dispersion Interaction: Analytic Benchmarks for van der Waals Energy Functionals

Electronic excitations: density-functional versus many-body Green’s-function approaches

First-principles computation of material properties: the ABINIT software project

Fluctuation-dissipation theorem density-functional theory.

Resonant Raman scattering in cubic and hexagonal boron nitride

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13

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Ángel Rubio Secades

Pablo García-González

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cond-mat/0510221

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