- Home
- Publications
- Publication Search
- Publication Details
Title
Graph-based linear scaling electronic structure theory
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 23, Pages 234101
Publisher
AIP Publishing
Online
2016-06-16
DOI
10.1063/1.4952650
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now