标题
Graph-based linear scaling electronic structure theory
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 23, Pages 234101
出版商
AIP Publishing
发表日期
2016-06-16
DOI
10.1063/1.4952650
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit
- (2016) Nicolas Bock et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix–Matrix Multiplication Algorithm for Matrices with Decay
- (2015) Valéry Weber et al. Journal of Chemical Theory and Computation
- Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
- (2015) Bálint Aradi et al. Journal of Chemical Theory and Computation
- Efficient Parallel Linear Scaling Construction of the Density Matrix for Born–Oppenheimer Molecular Dynamics
- (2015) S. M. Mniszewski et al. Journal of Chemical Theory and Computation
- First principles molecular dynamics without self-consistent field optimization
- (2014) Petros Souvatzis et al. JOURNAL OF CHEMICAL PHYSICS
- A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations
- (2014) Fuyuki Shimojo et al. JOURNAL OF CHEMICAL PHYSICS
- Generalized extended Lagrangian Born-Oppenheimer molecular dynamics
- (2014) Anders M. N. Niklasson et al. JOURNAL OF CHEMICAL PHYSICS
- Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms
- (2014) Michiaki Arita et al. Journal of Chemical Theory and Computation
- Sparse matrix multiplication: The distributed block-compressed sparse row library
- (2014) Urban Borštnik et al. PARALLEL COMPUTING
- Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics
- (2014) Emanuel H. Rubensson et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics
- (2013) Lin Lin et al. Entropy
- Optimized purification for density matrix calculation
- (2012) Phanish Suryanarayana CHEMICAL PHYSICS LETTERS
- Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
- (2012) M. J. Cawkwell et al. JOURNAL OF CHEMICAL PHYSICS
- Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase
- (2012) Joost VandeVondele et al. Journal of Chemical Theory and Computation
- \mathcal{O}(N) methods in electronic structure calculations
- (2012) D R Bowler et al. REPORTS ON PROGRESS IN PHYSICS
- Parallel Sparse Matrix-Matrix Multiplication and Indexing: Implementation and Experiments
- (2012) Aydin Buluç et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment
- (2011) Masato Kobayashi et al. JOURNAL OF CHEMICAL PHYSICS
- Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
- (2011) Guishan Zheng et al. JOURNAL OF CHEMICAL PHYSICS
- Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix
- (2011) Emanuel H. Rubensson Journal of Chemical Theory and Computation
- Assessment of density matrix methods for linear scaling electronic structure calculations
- (2011) Elias Rudberg et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Car-Parrinello molecular dynamics
- (2011) Jürg Hutter Wiley Interdisciplinary Reviews-Computational Molecular Science
- Calculations for millions of atoms with density functional theory: linear scaling shows its potential
- (2010) D R Bowler et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Wave function extended Lagrangian Born-Oppenheimer molecular dynamics
- (2010) Peter Steneteg et al. PHYSICAL REVIEW B
- Band structure built from oligomer calculations
- (2008) Anna Pomogaeva et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initiomolecular dynamics simulations with linear scaling: application to liquid ethanol
- (2008) Eiji Tsuchida JOURNAL OF PHYSICS-CONDENSED MATTER
- Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications
- (2008) Fuyuki Shimojo et al. PHYSICAL REVIEW B
- Extended Born-Oppenheimer Molecular Dynamics
- (2008) Anders M. N. Niklasson PHYSICAL REVIEW LETTERS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More