| scholarly article | Q13442814 |
| P356 | DOI | 10.1002/QUA.24837 |
| P50 | author | Yang Jinlong | Q46921416 |
| Hongjun Xiang | Q50636970 | ||
| Zhenyu Li | Q56704936 | ||
| Honghui Shang | Q82489423 | ||
| P2093 | author name string | Xinming Qin | |
| P2860 | cites work | Macroscopic polarization in crystalline dielectrics: the geometric phase approach | Q21698172 |
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| Density-functional thermochemistry. III. The role of exact exchange | Q25938987 | ||
| Self-Consistent Equations Including Exchange and Correlation Effects | Q25939002 | ||
| Analytic Properties of Bloch Waves and Wannier Functions | Q27343674 | ||
| Direct calculation of electron density in density-functional theory | Q27346728 | ||
| Introducing ONETEP: linear-scaling density functional simulations on parallel computers | Q28245600 | ||
| Nearsightedness of electronic matter | Q33920266 | ||
| Screened hybrid density functionals applied to solids. | Q34521807 | ||
| Screened hybrid density functionals for solid-state chemistry and physics | Q36912249 | ||
| Kohn-Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage | Q40287261 | ||
| Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks | Q44451191 | ||
| Hartree-Fock calculations with linearly scaling memory usage | Q46557521 | ||
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| Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling | Q47370792 | ||
| Density-matrix electronic-structure method with linear system-size scaling | Q47394924 | ||
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| \mathcal{O}(N) methods in electronic structure calculations | Q50947259 | ||
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| Parallel algorithm for the computation of the Hartree-Fock exchange matrix: gas phase and periodic parallel ONX. | Q51629120 | ||
| Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional | Q51631769 | ||
| Implementation of exact exchange with numerical atomic orbitals. | Q51729571 | ||
| Linear scaling calculation of band edge states and doped semiconductors | Q51911032 | ||
| Linear-scaling density matrix perturbation treatment of electric fields in solids | Q51923264 | ||
| Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems | Q51932806 | ||
| Linear scaling calculation of maximally localized Wannier functions with atomic basis set. | Q51938394 | ||
| Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes | Q51956581 | ||
| Efficient linear scaling algorithm for tight-binding molecular dynamics | Q52374109 | ||
| Transformation between Cartesian and pure spherical harmonic Gaussians | Q56018848 | ||
| Efficient recursive computation of molecular integrals over Cartesian Gaussian functions | Q56018854 | ||
| Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build | Q56776329 | ||
| Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix | Q56776365 | ||
| Linear scaling electronic structure calculations with numerical atomic basis set | Q58100286 | ||
| A Globally Convergent Augmented Lagrangian Algorithm for Optimization with General Constraints and Simple Bounds | Q58185959 | ||
| P433 | issue | 10 | |
| P921 | main subject | condensed matter physics | Q214781 |
| open-source software | Q1130645 | ||
| P304 | page(s) | 647-655 | |
| P577 | publication date | 2014-12-02 | |
| P1433 | published in | International Journal of Quantum Chemistry | Q577880 |
| P1476 | title | HONPAS: A linear scaling open-source solution for large system simulations | |
| P478 | volume | 115 |
| Q50735154 | Canonical density matrix perturbation theory. |
| Q46313247 | DGDFT: A massively parallel method for large scale density functional theory calculations |
| Q46120550 | Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory |
| Q47733543 | Next generation extended Lagrangian first principles molecular dynamics |
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