SIESTA

swMATH5949MaRDI QIDQ18087FDOQ18087

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Cited In (25)

• On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
• \textsc{XtalOpt} version r10: an open-source evolutionary algorithm for crystal structure prediction
• Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators
• Computational Materials Science and Engineering
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• Classification and prediction of bulk densities of states and chemical attributes with machine learning techniques
• Fast iterative interior eigensolver for millions of atoms
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• Non-periodic finite-element formulation of orbital-free density functional theory
• Trends in the formation of aggregates and crystals from M\@Si\(_{16}\) clusters: a study from first principle calculations
• Two-center overlap integrals, three dimensional adaptive integration, and prolate ellipsoidal coordinates
• \textsc{XtalOpt} version r9: an open-source evolutionary algorithm for crystal structure prediction
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
• Numerical study of the plasma tearing instability on the resistive time scale
• Improved recursive Green's function formalism for quasi one-dimensional systems with realistic defects
• A spectral scheme for Kohn-Sham density functional theory of clusters
• A mesh-free convex approximation scheme for Kohn-sham density functional theory
• USPEX-evolutionary crystal structure prediction
• Rapid iterative method for electronic-structure eigenproblems using localised basis functions
• A Shift Selection Strategy for Parallel Shift-invert Spectrum Slicing in Symmetric Self-consistent Eigenvalue Computation
• Localized density matrix minimization and linear-scaling algorithms
• ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
• Real-time adaptive finite element solution of time-dependent Kohn-Sham equation

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