Quantum Espresso
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Related Items (51)
Treecode-accelerated Green iteration for Kohn-Sham density functional theory ⋮ Stability and high-temperature superconductivity in hydrogenated chlorine ⋮ Density 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 prediction ⋮ Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit ⋮ ShengBTE: a solver of the Boltzmann transport equation for phonons ⋮ Linear response eigenvalue problem solved by extended locally optimal preconditioned conjugate gradient methods ⋮ 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 ⋮ Open-source projects for autonomous robotics and systems: A survey ⋮ Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory ⋮ Computing Localized Representations of the Kohn--Sham Subspace Via Randomization and Refinement ⋮ Learning 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 theory ⋮ Numerical stability and efficiency of response property calculations in density functional theory ⋮ Construction of maximally-localized Wannier functions using crystal symmetry ⋮ Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals ⋮ ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems ⋮ Scalable GW software for quasiparticle properties using openatom ⋮ \texttt{HP} -- a code for the calculation of Hubbard parameters using density-functional perturbation theory ⋮ AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals ⋮ Numerical construction of Wannier functions through homotopy ⋮ Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators ⋮ Variational Formulation for Wannier Functions with Entangled Band Structure ⋮ A block Chebyshev-Davidson method for linear response eigenvalue problems ⋮ A block Lanczos method for the linear response eigenvalue problem ⋮ Deep Potential: A General Representation of a Many-Body Potential Energy Surface ⋮ Delocalized nonlinear vibrational modes in fcc metals ⋮ Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format ⋮ TurboEELS -- 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 theory ⋮ Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso ⋮ \texttt{XtalOpt}: an open-source evolutionary algorithm for crystal structure prediction ⋮ EPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functions ⋮ Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism ⋮ Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation ⋮ Discrete kernel functions for fcc crystals within Eringen's nonlocal theory of elasticity ⋮ Gaussian basis implementation of the charge patching method ⋮ Disentanglement via Entanglement: A Unified Method for Wannier Localization ⋮ Numerical integration for ab initio many-electron self energy calculations within the GW approximation ⋮ A spectral scheme for Kohn-Sham density functional theory of clusters ⋮ Thick restarting the weighted harmonic Golub-Kahan-Lanczos algorithm for the linear response eigenvalue problem ⋮ COUNTDOWN: A Run-Time Library for Performance-Neutral Energy Saving in MPI Applications ⋮ Numerical methods for Kohn–Sham density functional theory ⋮ The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software ⋮ Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints ⋮ Mathematical modeling of semiconductor quantum dots based on the nonparabolic effective-mass approximation ⋮ Quantum Transport in Disordered Systems Under Magnetic Fields: A Study Based on Operator Algebras ⋮ Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets ⋮ An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory ⋮ Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
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