Pages that link to "Item:Q711800"

The following pages link to Ab initio molecular simulations with numeric atom-centered orbitals (Q711800):

Displaying 36 items.

• All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals (Q311588) (← links)
• Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations (Q348188) (← links)
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation (Q423034) (← links)
• Optimized local basis set for Kohn-Sham density functional theory (Q440653) (← links)
• A mesh-free convex approximation scheme for Kohn-sham density functional theory (Q550951) (← links)
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions (Q1038068) (← links)
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations (Q1685442) (← links)
• An a posteriori verification method for generalized real-symmetric eigenvalue problems in large-scale electronic state calculations (Q1987430) (← links)
• The bifunctional formalism: an alternative treatment of density functionals (Q2072194) (← links)
• Numerical aspect of large-scale electronic state calculation for flexible device material (Q2318519) (← links)
• Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects (Q2318531) (← links)
• EigenKernel (Q2318534) (← links)
• Localized density matrix minimization and linear-scaling algorithms (Q2375178) (← links)
• Direct minimization for ensemble electronic structure calculations (Q2398481) (← links)
• Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory (Q2679442) (← links)
• Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations (Q2692436) (← links)
• DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations (Q2698744) (← links)
• KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set (Q2700744) (← links)
• Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators (Q4627445) (← links)
• <i>AFLOW-SYM</i>: platform for the complete, automatic and self-consistent symmetry analysis of crystals (Q5127409) (← links)
• The Influence of Edge Energy on Step Flow Instability for Crystals with Bravais Versus Non-Bravais Lattice Structures (Q5161994) (← links)
• Numerical methods for Kohn–Sham density functional theory (Q5230523) (← links)
• ELSI -- an open infrastructure for electronic structure solvers (Q6040122) (← links)
• The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package (Q6040761) (← links)
• GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions (Q6040775) (← links)
• Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory (Q6041037) (← links)
• Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations (Q6042307) (← links)
• DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization (Q6043077) (← links)
• TTDFT: a GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations (Q6097322) (← links)
• Accurate stress calculations based on numerical atomic orbital bases: implementation and benchmarks (Q6098545) (← links)
• Efficient variable cell shape geometry optimization (Q6145474) (← links)
• ELSI: a unified software interface for Kohn-Sham electronic structure solvers (Q6155743) (← links)
• GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and Hermitian eigenproblems (Q6159210) (← links)
• PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals (Q6160300) (← links)
• PYATB: an efficient python package for electronic structure calculations using ab initio tight-binding model (Q6167676) (← links)
• Spectral scheme for atomic structure calculations in density functional theory (Q6671941) (← links)