Quantum Espresso

swMATH6129MaRDI QIDQ18263FDOQ18263

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Cited In (51)

• Mathematical modeling of semiconductor quantum dots based on the nonparabolic effective-mass approximation
• AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals
• \textsc{Gibbs2}: A new version of the quasi-harmonic model code. I. Robust treatment of the static data
• Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets
• Numerical methods for Kohn–Sham density functional theory
• Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism
• Stability and high-temperature superconductivity in hydrogenated chlorine
• Treecode-accelerated Green iteration for Kohn-Sham density functional theory
• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
• Gaussian basis implementation of the charge patching method
• Delocalized nonlinear vibrational modes in fcc metals
• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• Open-source projects for autonomous robotics and systems: a survey
• Discrete kernel functions for fcc crystals within Eringen's nonlocal theory of elasticity
• Variational formulation for Wannier functions with entangled band structure
• Quantum transport in disordered systems under magnetic fields: a study based on operator algebras
• Implementation of the projector augmented-wave method: the use of atomic datasets in the standard PAW-XML format
• Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints
• Numerical stability and efficiency of response property calculations in density functional theory
• Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation
• \textsc{XtalOpt} version r9: an open-source evolutionary algorithm for crystal structure prediction
• ShengBTE: a solver of the Boltzmann transport equation for phonons
• Solvers for \(\mathcal{O}(N)\) electronic structure in the strong scaling limit
• EPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functions
• \texttt{XtalOpt}: an open-source evolutionary algorithm for crystal structure prediction
• Linear response eigenvalue problem solved by extended locally optimal preconditioned conjugate gradient methods
• Globally constructed adaptive local basis set for spectral projectors of second order differential operators
• Computing localized representations of the Kohn-Sham subspace via randomization and refinement
• Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
• Disentanglement via Entanglement: A Unified Method for Wannier Localization
• 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
• Numerical integration for ab initio many-electron self energy calculations within the GW approximation
• COUNTDOWN: A Run-Time Library for Performance-Neutral Energy Saving in MPI Applications
• Learning bounds for quantum circuits in the agnostic setting
• A block Chebyshev-Davidson method for linear response eigenvalue problems
• A block Lanczos method for the linear response eigenvalue problem
• Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals
• Scalable GW software for quasiparticle properties using openatom
• Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham density functional theory
• Numerical construction of Wannier functions through homotopy
• Deep Potential: A General Representation of a Many-Body Potential Energy Surface
• \texttt{HP} -- a code for the calculation of Hubbard parameters using density-functional perturbation theory
• Construction of maximally-localized Wannier functions using crystal symmetry
• \texttt{turboTDDFT} -- a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Thick restarting the weighted harmonic Golub-Kahan-Lanczos algorithm for the linear response eigenvalue problem
• The eigenvalues slicing library (EVSL): algorithms, implementation, and software
• ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
• Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso
• 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

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