ABINIT

swMATH6111MaRDI QIDQ18245FDOQ18245

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Official website: https://abinit.github.io

Source code repository: https://github.com/abinit

Cited In (only showing first 100 items - show all)

• Ab initio calculations of thermal radiative properties: the semiconductor GaAs
• irvsp
• JARVIS
• MechElastic
• KGEC
• BurnMan
• TB2J
• PWDFT.jl
• PYATB
• wan2respack
• Tight-Binding Studio
• Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
• Title not available (Why is that?)
• 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
• 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
• Convergence stability and estimator in orbital free electronic structure calculation on a grid at finite temperature
• Gaussian basis implementation of the charge patching method
• Q-Chem
• Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
• DGDFT
• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• Variational projector augmented-wave method
• AMULET
• Questaal
• Linear response approach to collective electronic excitations of solids and surfaces
• Implementation of the projector augmented-wave method: the use of atomic datasets in the standard PAW-XML format
• GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
• Numerical stability and efficiency of response property calculations in density functional theory
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
• ComDMFT
• PySCF-NAO
• Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
• 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
• DCore
• DFTK
• 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
• FLAME
• Exact solutions of nonlinear dynamical equations for large-amplitude atomic vibrations in arbitrary monoatomic chains with fixed ends
• 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
• AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals
• Higher-order adaptive finite-element methods for orbital-free density functional theory
• Analysis of periodic Schrödinger operators: Regularity and approximation of eigenfunctions
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• 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
• PROFESS
• HANSO
• WIEN2k
• SIESTA
• CPMD
• GAUSSIAN
• MOLPRO
• NWChem
• Quantum Espresso
• Libxc
• OCTOPUS
• DFTB+
• Dftatom
• PHON
• BigDFT
• FFTPACK
• Lightspeed
• XCrySDen
• EasyMesh
• TraceMIN
• S/PHI/nX
• CP2K
• ISOTROPY
• iQIST
• BerkeleyGW
• fhi98PP
• GPAW
• PARSEC
• CASTEP
• ClusterES
• ELPA
• RESCU
• Qbox
• Kwant
• CPMC-Lab
• TRIQS
• Spglib
• VASP
• PythTB
• Bilbao Crystallography Server
• ruamel.yaml
• WannierTools
• Z2pack

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