Pseudopotential methods in condensed matter applications
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Dynamical atomic charges: The case of AB O 3 compoundsOptimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional TheoryFirst-principles norm-conserving pseudopotential with explicit incorporation of semicore statesResistive graphene humidity sensors with rapid and direct electrical readout.Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.The pseudopotential approximation in electronic structure theory.Going beyond the frozen core approximation: development of coordinate-dependent pseudopotentials and application to Na2(+).Variational optimization of effective atom centered potentials for molecular properties.Efficient implementation of effective core potential integrals and gradients on graphical processing units.A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF).A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory.Ultrasoft spin-dependent pseudopotentials.Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules.Multipole expansion in plasmas: Effective interaction potentials between compound particles.A new generation of effective core potentials for correlated calculations.Quantitative atomic-scale analysis of interface structures: transmission electron microscopy and local density functional theory.Adsorption of As on stepped Si(100): Resolution of the sublattice-orientation dilemma.Ab Initio simulations of nonstoichiometric Cd(x)Te(1-x) liquids.First principles local pseudopotential for silver: towards orbital-free density-functional theory for transition metals.Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations.Density-functional theory of macroscopic stress: Gradient-corrected calculations for crystalline Se.Constraints on the crystalline structure of the inner core: Mechanical instability of BCC iron at high pressureLifetimes and mean-free paths of hot electrons in the alkali metalsDensity functional pseudopotential studies of molecular geometries, vibrations, and binding energiesExact Coulomb cutoff technique for supercell calculationsPressure dependence of the lattice dynamics of ZnO: Anab initioapproachElectronic and crystallographic structure of apatitesSolution of Poisson's equation for finite systems using plane-wave methodsInterlayer interactions in anisotropic atomically thin rhenium diselenideExtensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1′-dinitro-4,4′-diamino-5,5′-bitetrazole as energetic compoundsDisordered bosons: Condensate and excitationsReactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical studyTheoretical study of electronic and tribological properties of h-BNC2/graphene, h-BNC2/h-BN and h-BNC2/h-BNC2 bilayersLine defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNCMomentum-transfer dependence of x-ray Raman scattering at the Be K-edgeHigh-momentum components and temperature dependence of the Compton profile of berylliumElectronic mechanism of hardness enhancement in transition-metal carbonitridesFirst-Principles Study on the Structural and Electronic Properties of N Atoms Doped-Rutile TiO2of Oxygen Vacancies
P2860
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P2860
Pseudopotential methods in condensed matter applications
description
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 1989
@uk
name
Pseudopotential methods in condensed matter applications
@en
Pseudopotential methods in condensed matter applications
@nl
type
label
Pseudopotential methods in condensed matter applications
@en
Pseudopotential methods in condensed matter applications
@nl
prefLabel
Pseudopotential methods in condensed matter applications
@en
Pseudopotential methods in condensed matter applications
@nl
P1476
Pseudopotential methods in condensed matter applications
@en
P304
P356
10.1016/0167-7977(89)90002-6
P577
1989-04-01T00:00:00Z