ABINIT

swMATH6111MaRDI QIDQ18245FDOQ18245

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Cited In (51)

• Ab initio calculations of thermal radiative properties: the semiconductor GaAs
• Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
• Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format
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• Numerical Solution of the Hartree–Fock Equation in Multilevel Tensor-Structured Format
• Numerical methods for Kohn–Sham density functional theory
• Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism
• Discretization error cancellation in electronic structure calculation: toward a quantitative study
• Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
• Higher-order adaptive finite-element methods for orbital-free density functional theory
• Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations
• Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure
• Treecode-accelerated Green iteration for Kohn-Sham density functional theory
• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
• NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
• Analysis of periodic Schrödinger operators: Regularity and approximation of eigenfunctions
• Convergence stability and estimator in orbital free electronic structure calculation on a grid at finite temperature
• Gaussian basis implementation of the charge patching method
• Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• Variational projector augmented-wave method
• Linear response approach to collective electronic excitations of solids and surfaces
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
• Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
• Simulation of fracture in heterogeneous elastic materials with cohesive zone models
• Numerical stability and efficiency of response property calculations in density functional theory
• The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
• Numerical Methods for Electronic Structure Calculations of Materials
• AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals
• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• Wannier90: A tool for obtaining maximally-localised Wannier functions
• Plato: A localised orbital based density functional theory code
• Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
• SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
• Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
• A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
• A spectral scheme for Kohn-Sham density functional theory of clusters
• B-splines and NURBS based finite element methods for Kohn-Sham equations
• A mesh-free convex approximation scheme for Kohn-sham density functional theory
• Daubechies wavelets for high performance electronic structure calculations: the BigDFT project
• Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
• Projector augmented-wave method: an analysis in a one-dimensional setting
• An ab-initio framework for discovering high-temperature superconductors
• Exact solutions of nonlinear dynamical equations for large-amplitude atomic vibrations in arbitrary monoatomic chains with fixed ends
• An analysis for the DIIS acceleration method used in quantum chemistry calculations
• Linearized self-consistent quasiparticle GW method: application to semiconductors and simple metals
• ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
• CPMC-lab: a Matlab package for constrained path Monte Carlo calculations

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