(Q26778473)

Convergence acceleration of iterative sequences. the case of scf iteration

volume

6

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page(s)

15-50

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issue

1

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cites work

1 reference

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7 January 2021

Structural and electronic properties of rhodium surfaces: an ab initio approach

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Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

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7 January 2021

A class of methods for solving nonlinear simultaneous equations

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Self-Consistent Equations Including Exchange and Correlation Effects

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Theory of ab initio molecular-dynamics calculations

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Special points for Brillouin-zone integrations

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7 January 2021

Simplified method for calculating the energy of weakly interacting fragments

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7 January 2021

Tight-binding models and density-functional theory

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Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation.

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Solution of Schrödinger's equation for large systems.

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High-precision sampling for Brillouin-zone integration in metals

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7 January 2021

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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Self-consistent calculations of the energy bands and bonding properties of B12C3

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Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations

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7 January 2021

Energy versus free-energy conservation in first-principles molecular dynamics

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Fractional occupations and density-functional energies and forces

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Ab initio molecular-dynamics techniques extended to large-length-scale systems

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7 January 2021

Operator approach in the linearized augmented-plane-wave method: Efficient electronic-structure calculations including forces

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Numerical stabilization of the first-principles molecular-dynamics method for metals

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Ab initiomolecular dynamics for liquid metals

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Ab initiomolecular dynamics for open-shell transition metals

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Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

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Improved tetrahedron method for Brillouin-zone integrations

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7 January 2021

Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations.

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7 January 2021

Projector augmented-wave method

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7 January 2021

Dimer reconstruction and electronic surface states on clean and hydrogenated diamond (100) surfaces

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7 January 2021

Unified Approach for Molecular Dynamics and Density-Functional Theory

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Molecular dynamics and ab initio total energy calculations

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First-principles calculation of the activation energy for diffusion in liquid sodium

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7 January 2021

Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions.

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7 January 2021

Site-Selective Adsorption of C Atoms on Al(111) Surfaces

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Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces

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7 January 2021

Ab initioForce Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

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7 January 2021

An iteration method for the solution of the eigenvalue problem of linear differential and integral operators

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7 January 2021

10.1016/0927-0256(96)00008-0

Identifiers

DOI

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

210089

Fatcat ID

release_ra5uz2emjve3tf6vydsgultglu

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OpenCitations bibliographic resource ID

210089

1 reference