Efficient first-principles calculations of the electronic structure of periodic systems
From MaRDI portal
(Redirected from Publication:710174)
Recommendations
- A massively-parallel electronic-structure calculations based on real-space density functional theory
- Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms
- Numerical methods and theories for electronic structure calculations
- Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
- Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
Cites work
- scientific article; zbMATH DE number 3942888 (Why is no real title available?)
- scientific article; zbMATH DE number 3605873 (Why is no real title available?)
- scientific article; zbMATH DE number 639435 (Why is no real title available?)
- A high-performance, portable implementation of the MPI message passing interface standard
- Forces in Molecules
- Numerical methods for large eigenvalue problems
Cited in
(19)- Adaptively compressed polarizability operator for accelerating large scale ab initio phonon calculations
- A massively-parallel electronic-structure calculations based on real-space density functional theory
- A scalable and accurate algorithm for the computation of Hartree-Fock exchange
- Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
- HARES: An efficient method for first-principles electronic structure calculations of complex systems
- Electronic structure calculations in a uniform magnetic field using periodic supercells
- First-principles LCPAO approach for insulators under finite electric fields with forces
- scientific article; zbMATH DE number 2050855 (Why is no real title available?)
- Model Hamiltonians and first principles electronic structure calculations.
- Modeling and simulations of interface properties with first-principles electronic structure computations
- Linear response approach to collective electronic excitations of solids and surfaces
- Numerical methods and theories for electronic structure calculations
- Parallel empirical pseudopotential electronic structure calculations for million atom systems
- Fast optical absorption spectra calculations for periodic solid state systems
- Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms
- Total-energy calculations on a real space grid with localized functions and a plane-wave basis.
- Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
- Electronic structure calculations for plane-wave codes without diagonalization
- TC++: first-principles calculation code for solids using the transcorrelated method
This page was built for publication: Efficient first-principles calculations of the electronic structure of periodic systems
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q710174)