Time-reversible ab initio molecular dynamics
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April 2007 |
Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
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October 2012 |
Fractional occupations and density-functional energies and forces
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June 1992 |
Hybrid Krylov Methods for Nonlinear Systems of Equations
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May 1990 |
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories
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December 2004 |
Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap
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September 1967 |
Graph-based linear scaling electronic structure theory
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June 2016 |
Efficient and Accurate Born–Oppenheimer Molecular Dynamics for Large Molecular Systems
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October 2017 |
Next generation extended Lagrangian first principles molecular dynamics
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August 2017 |
Jacobian-free Newton–Krylov methods: a survey of approaches and applications
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January 2004 |
The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems
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June 2002 |
Extended Lagrangian Excited State Molecular Dynamics
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January 2018 |
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals
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June 2001 |
Hybrid Extended Lagrangian, Post-Hartree–Fock Born–Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure
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May 2016 |
Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems
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February 2017 |
Fock matrix dynamics
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March 2004 |
Dyanmics of organic reactions
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November 1973 |
Generalized extended Lagrangian Born-Oppenheimer molecular dynamics
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October 2014 |
Geometric integration in Born-Oppenheimer molecular dynamics
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December 2011 |
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms
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November 2014 |
Car-Parrinello molecular dynamics: Car-Parrinello molecular dynamics
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September 2011 |
GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
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July 1986 |
QM/MM Methods for Biomolecular Systems
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January 2009 |
Classical trajectories using the full a b i n i t i o potential energy surface H − +CH 4 →CH 4 +H −
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May 1978 |
Accurate Classical Polarization Solution with No Self-Consistent Field Iterations
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April 2017 |
A note on the Pulay force at finite electronic temperatures
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December 2008 |
Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics
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April 2015 |
Energy versus free-energy conservation in first-principles molecular dynamics
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May 1992 |
On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter
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January 2006 |
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
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November 2015 |
Theory of ab initio molecular-dynamics calculations
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November 1991 |
Using Neighbor Diversity to Detect Fraudsters in Online Auctions
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May 2014 |
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
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March 2017 |
Spin eigenstate-dependent Hartree—Fock molecular dynamics
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February 1992 |
Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation
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January 2005 |
Ab initio molecular dynamics: basic concepts, current trends and novel applications
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December 2002 |
Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models
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January 2018 |
Convergence acceleration of iterative sequences. the case of scf iteration
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July 1980 |
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
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January 2019 |
Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code
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September 2016 |
Molecular dynamics without effective potentials via the Car-Parrinello approach
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August 1990 |
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
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June 2009 |
Canonical density matrix perturbation theory
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December 2015 |
A New Method for Treating Drude Polarization in Classical Molecular Simulation
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October 2017 |
A mathematical investigation of the Car-Parrinello method
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January 1998 |
How well do Car–Parrinello simulations reproduce the Born–Oppenheimer surface? Theory and examples
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January 2002 |
Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory
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September 2017 |
Broyden's method for self-consistent field convergence acceleration
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April 1984 |
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
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July 2011 |
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
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March 2011 |
Higher-order symplectic integration in Born–Oppenheimer molecular dynamics
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December 2009 |
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
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June 2015 |
First principles molecular dynamics without self-consistent field optimization
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January 2014 |
Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations
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June 2016 |
Real-World Predictions from Ab Initio Molecular Dynamics Simulations
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book
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January 2011 |
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions
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January 2001 |
An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations
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July 2015 |
Approximate Self‐Consistent Molecular Orbital Theory. I. Invariant Procedures
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November 1965 |
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
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January 2003 |
Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics
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September 2006 |
Iterative Procedures for Nonlinear Integral Equations
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October 1965 |