Fock matrix dynamics

Keywords

Extrapolation, Convergence (economics), Fock space, Ab initio, Statistical physics

References

• Improved SCF convergence accelerationP. Pulay — 1982
• Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complexDouglas J. Tobias, Pavel Jungwirth, Michele Parrinello — 2001
• Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditionsSrinivasan S. Iyengar, H. Bernhard Schlegel, John M. Millam — 2001
• A COMPARISON OF CAR-PARRINELLO AND BORN-OPPENHEIMER GENERALIZED VALENCE BOND MOLECULAR DYNAMICSDouglas A Gibson, Irina V. Ionova, Emily A. Carter — 1995
• Convergence acceleration of iterative sequences. the case of scf iterationPéter Pulay — 1980
• Constrained optimization of ab initio and semiempirical Hartree-Fock wave functions using direct minimization or simulated annealingMartin J. Field — 1991
• Unified approach for molecular dynamics and density-functional theory.Roberto Car, Michele Parrinello — 1985
• All-electron ab-initio molecular dynamicsMatthias Krack, Michele Parrinello — 2000
• Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitalsH. Bernhard Schlegel, John M. Millam, Srinivasan S. Iyengar — 2001
• Principles for a direct SCF approach to LICAO–MOab‐initio calculationsJan Almløf, Knut Fægri, Knut Korsell — 1982
• Ab initio calculation of force constants and equilibrium geometries in polyatomic moleculesPéter Pulay — 1969
• Structure and Stability of Water Clusters (H2O)n, n ) 8-20: An Ab Initio InvestigationShruti Maheshwary, Nitin Patel, N. Sathyamurthy — 2001
• The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulationsGerald Lippert, Jürg Hutter, Michele Parrinello — 1999

Cited by

• Time Reversible Linear Scaling ab initio Molecular DynamicsC. J. Tymczak, Anders M. N. Niklasson, Matt Challacombe — 2006
• Accelerated density matrix expansions for Born-Oppenheimer molecular dynamicsEmanuel H. Rubensson, Anders M. N. Niklasson — 2013
• First principles molecular dynamics without self-consistent field optimization.Petros Souvatzis, Anders M. N. Niklasson — 2013
• Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method.Guishan Zheng, Anders M. N. Niklasson, Martin Karplus — 2011
• Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.M. J. Cawkwell, Anders M. N. Niklasson, Dana M. Dattelbaum — 2015
• Acceleration of Semiempirical Quantum Mechanical Calculations by Extended Lagrangian Molecular Dynamics Approach.Kwangho Nam — 2013
• On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter.Paul Tangney — 2006
• Communication: Multiple-timestep ab initio molecular dynamics with electron correlation.Ryan P. Steele — 2013
• Benzene Dimer: Dynamic Structure and Thermodynamics Derived from On-the-Fly ab initio DFT-D Molecular Dynamic Simulations.Jan Řezáč, Pavel Hobza — 2008
• Time-reversible ab initio molecular dynamics.Anders M. N. Niklasson, C. J. Tymczak, Matt Challacombe — 2007
• A tiered approach to Monte Carlo sampling with self-consistent field potentials.Ryan P. Steele, John C. Tully — 2011
• Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approachJoost VandeVondele, Matthias Krack, Fawzi Mohamed — 2005
• Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.Petros Souvatzis, Anders M. N. Niklasson — 2013
• A Multiscale Treatment of Angeli's Salt Decomposition.Juan Torras, Gustavo Seabra, Adrián E. Roitberg — 2009
• Self-consistent field theory based molecular dynamics with linear system-size scaling.Dorothee Richters, Thomas D. Kühne — 2012
• Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilitiesTomasz Janowski, Krzysztof Woliński, Péter Pulay — 2012
• Geometric integration in Born-Oppenheimer molecular dynamics.Anders Odell, Anna Delin, Börje Johansson — 2011
• Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular DynamicsEmanuel H. Rubensson, Anders M. N. Niklasson — 2014
• Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation.John M. Herbert, Martin Head‐Gordon — 2005
• Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation.Teruo Atsumi, Hiromi Nakai — 2008

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