- Home
- Publications
- Publication Search
- Publication Details
Title
Linear-scaling self-consistent field methods for large molecules
Authors
Keywords
-
Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 3, Issue 6, Pages 614-636
Publisher
Wiley
Online
2013-01-16
DOI
10.1002/wcms.1138
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
- (2012) Trygve Helgaker et al. CHEMICAL REVIEWS
- Linear-scaling quantum mechanical methods for excited states
- (2012) ChiYung Yam et al. CHEMICAL SOCIETY REVIEWS
- Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds
- (2012) Simon A. Maurer et al. JOURNAL OF CHEMICAL PHYSICS
- Comparison of self-consistent field convergence acceleration techniques
- (2012) Alejandro J. Garza et al. JOURNAL OF CHEMICAL PHYSICS
- Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings
- (2012) Denis Flaig et al. Journal of Chemical Theory and Computation
- Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals
- (2012) Philipp Plessow et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules
- (2012) Elias Rudberg JOURNAL OF PHYSICS-CONDENSED MATTER
- Fragmentation Methods: A Route to Accurate Calculations on Large Systems
- (2011) Mark S. Gordon et al. CHEMICAL REVIEWS
- An overlap fitted chain of spheres exchange method
- (2011) Róbert Izsák et al. JOURNAL OF CHEMICAL PHYSICS
- Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method
- (2011) Matthias Beer et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of density matrix methods for linear scaling electronic structure calculations
- (2011) Elias Rudberg et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Derivative studies in hartree-fock and møller-plesset theories
- (2010) J. A. Pople et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
- (2010) Manuel Guidon et al. Journal of Chemical Theory and Computation
- Combining the advantages of semi-direct schemes and linear-scaling self-consistent field methods
- (2010) Denis Flaig et al. MOLECULAR PHYSICS
- Utilizing high performance computing for chemistry: parallel computational chemistry
- (2010) Wibe A. de Jong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The ab initio calculation of molecular electric, magnetic and geometric properties
- (2010) Radovan Bast et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories
- (2009) Sergei Tretiak et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
- (2009) Ivan S. Ufimtsev et al. Journal of Chemical Theory and Computation
- Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
- (2009) Ivan S. Ufimtsev et al. Journal of Chemical Theory and Computation
- A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems†
- (2009) Chris Vanessa Sumowski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
- (2008) Frank Neese et al. CHEMICAL PHYSICS
- Graphical Processing Units for Quantum Chemistry
- (2008) Ivan S. Ufimtsev et al. COMPUTING IN SCIENCE & ENGINEERING
- Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling
- (2008) Thomas Kjærgaard et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory
- (2008) Melissa J. Lucero et al. JOURNAL OF CHEMICAL PHYSICS
- The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
- (2008) Gustavo E. Scuseria et al. JOURNAL OF CHEMICAL PHYSICS
- Hartree–Fock calculations with linearly scaling memory usage
- (2008) Elias Rudberg et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient linear-scaling calculation of response properties: Density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory
- (2008) Matthias Beer et al. JOURNAL OF CHEMICAL PHYSICS
- Hartree-Fock exchange computed using the atomic resolution of the identity approximation
- (2008) Alex Sodt et al. JOURNAL OF CHEMICAL PHYSICS
- An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory
- (2008) Sabine Schweizer et al. JOURNAL OF CHEMICAL PHYSICS
- The augmented Roothaan–Hall method for optimizing Hartree–Fock and Kohn–Sham density matrices
- (2008) Stinne Høst et al. JOURNAL OF CHEMICAL PHYSICS
- Accelerating Density Functional Calculations with Graphics Processing Unit
- (2008) Koji Yasuda Journal of Chemical Theory and Computation
- Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†
- (2008) Andrew T. B. Gilbert et al. JOURNAL OF PHYSICAL CHEMISTRY A
- An Arginine Switch in the Species B Adenovirus Knob Determines High-Affinity Engagement of Cellular Receptor CD46
- (2008) B. D. Persson et al. JOURNAL OF VIROLOGY
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started