Quantum Espresso

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Related Items (51)

Treecode-accelerated Green iteration for Kohn-Sham density functional theoryStability and high-temperature superconductivity in hydrogenated chlorineDensity functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes\textsc{XtalOpt} version r9: an open-source evolutionary algorithm for crystal structure predictionSolvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling LimitShengBTE: a solver of the Boltzmann transport equation for phononsLinear response eigenvalue problem solved by extended locally optimal preconditioned conjugate gradient methodsEfficient iterative method for solving the Dirac-Kohn-Sham density functional theoryA projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrixOpen-source projects for autonomous robotics and systems: A surveyVariationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theoryComputing Localized Representations of the Kohn--Sham Subspace Via Randomization and RefinementLearning bounds for quantum circuits in the agnostic setting\textsc{Gibbs2}: A new version of the quasi-harmonic model code. I. Robust treatment of the static data\texttt{turboTDDFT} -- a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theoryNumerical stability and efficiency of response property calculations in density functional theoryConstruction of maximally-localized Wannier functions using crystal symmetryCompatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitalsComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systemsScalable GW software for quasiparticle properties using openatom\texttt{HP} -- a code for the calculation of Hubbard parameters using density-functional perturbation theoryAFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystalsNumerical construction of Wannier functions through homotopyGlobally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential OperatorsVariational Formulation for Wannier Functions with Entangled Band StructureA block Chebyshev-Davidson method for linear response eigenvalue problemsA block Lanczos method for the linear response eigenvalue problemDeep Potential: A General Representation of a Many-Body Potential Energy SurfaceDelocalized nonlinear vibrational modes in fcc metalsImplementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML FormatTurboEELS -- a code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theoryFinite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso\texttt{XtalOpt}: an open-source evolutionary algorithm for crystal structure predictionEPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functionsElectronic structure packages: two implementations of the projector augmented wave (PAW) formalismGibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementationDiscrete kernel functions for fcc crystals within Eringen's nonlocal theory of elasticityGaussian basis implementation of the charge patching methodDisentanglement via Entanglement: A Unified Method for Wannier LocalizationNumerical integration for ab initio many-electron self energy calculations within the GW approximationA spectral scheme for Kohn-Sham density functional theory of clustersThick restarting the weighted harmonic Golub-Kahan-Lanczos algorithm for the linear response eigenvalue problemCOUNTDOWN: A Run-Time Library for Performance-Neutral Energy Saving in MPI ApplicationsNumerical methods for Kohn–Sham density functional theoryThe Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and SoftwareStructured Quasi-Newton Methods for Optimization with Orthogonality ConstraintsMathematical modeling of semiconductor quantum dots based on the nonparabolic effective-mass approximationQuantum Transport in Disordered Systems Under Magnetic Fields: A Study Based on Operator AlgebrasKubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasetsAn Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional TheoryElliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory


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