Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
|
journal
|
October 2012 |
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories
|
journal
|
December 2004 |
Graph-based linear scaling electronic structure theory
|
journal
|
June 2016 |
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
|
journal
|
July 2009 |
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals
|
journal
|
June 2001 |
Hybrid Extended Lagrangian, Post-Hartree–Fock Born–Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure
|
journal
|
May 2016 |
Parallel sparse matrix multiplication for linear scaling electronic structure calculations
|
journal
|
June 2001 |
Understanding Modern Molecular Dynamics: Techniques and Applications
|
journal
|
January 2000 |
Fock matrix dynamics
|
journal
|
March 2004 |
Dyanmics of organic reactions
|
journal
|
November 1973 |
Generalized extended Lagrangian Born-Oppenheimer molecular dynamics
|
journal
|
October 2014 |
Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization
|
journal
|
December 2013 |
Geometric integration in Born-Oppenheimer molecular dynamics
|
journal
|
December 2011 |
Synchronization of chaotic systems
|
journal
|
September 2015 |
Electronic structure calculations on workstation computers: The program system turbomole
|
journal
|
October 1989 |
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms
|
journal
|
November 2014 |
Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method
|
journal
|
November 1998 |
Classical trajectories using the full a b i n i t i o potential energy surface H − +CH 4 →CH 4 +H −
|
journal
|
May 1978 |
Accurate Classical Polarization Solution with No Self-Consistent Field Iterations
|
journal
|
April 2017 |
HONPAS: A linear scaling open-source solution for large system simulations
|
journal
|
December 2014 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
|
journal
|
April 2005 |
Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics
|
journal
|
April 2015 |
Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics
|
journal
|
December 2013 |
Spin eigenstate-dependent Hartree—Fock molecular dynamics
|
journal
|
February 1992 |
Molecular dynamics without effective potentials via the Car-Parrinello approach
|
journal
|
August 1990 |
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
|
journal
|
June 2009 |
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
|
journal
|
December 1979 |
Adjustment of an Inverse Matrix Corresponding to a Change in One Element of a Given Matrix
|
journal
|
March 1950 |
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
|
journal
|
July 2011 |
PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures
|
journal
|
April 2006 |
Ab initio molecular simulations with numeric atom-centered orbitals
|
journal
|
November 2009 |
High performance computing in biology: Multimillion atom simulations of nanoscale systems
|
journal
|
March 2007 |
Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
|
journal
|
September 1990 |
Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase
|
journal
|
March 2012 |
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
|
journal
|
March 2016 |
An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations
|
journal
|
July 2015 |
Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace
|
journal
|
March 1994 |
Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics
|
journal
|
September 2006 |
Fractional occupations and density-functional energies and forces
|
journal
|
June 1992 |
Daubechies wavelets as a basis set for density functional pseudopotential calculations
|
journal
|
July 2008 |
Density functionals for coulomb systems
|
journal
|
September 1983 |
The accuracy of symplectic integrators
|
journal
|
March 1992 |
The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems
|
journal
|
June 2002 |
Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems
|
journal
|
February 2017 |
Molecular dynamics simulations in biology
|
journal
|
October 1990 |
A theoretical view of protein dynamics
|
journal
|
January 2014 |
Density Functional Theory
|
book
|
January 1990 |
The Dalton quantum chemistry program system: The Dalton program
|
journal
|
September 2013 |
\mathcal{O}(N) methods in electronic structure calculations
|
journal
|
February 2012 |
Car-Parrinello molecular dynamics: Car-Parrinello molecular dynamics
|
journal
|
September 2011 |
Accurate and Scalable O ( N ) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers
|
journal
|
January 2014 |
QM/MM Methods for Biomolecular Systems
|
journal
|
January 2009 |
Symplectic integration of Hamiltonian systems
|
journal
|
May 1990 |
Higher-order response in O(N) by perturbed projection
|
journal
|
July 2005 |
A note on the Pulay force at finite electronic temperatures
|
journal
|
December 2008 |
Energy versus free-energy conservation in first-principles molecular dynamics
|
journal
|
May 1992 |
On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter
|
journal
|
January 2006 |
First-principles molecular dynamics of metallic systems
|
journal
|
November 1999 |
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
|
journal
|
November 2015 |
Theory of ab initio molecular-dynamics calculations
|
journal
|
November 1991 |
A unified formulation of the constant temperature molecular dynamics methods
|
journal
|
July 1984 |
Efficient projector expansion for the ab initio LCAO method
|
journal
|
July 2005 |
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
|
journal
|
March 2017 |
Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik
|
journal
|
June 1927 |
Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation
|
journal
|
January 2005 |
Molecular dynamics simulations at constant pressure and/or temperature
|
journal
|
February 1980 |
Monitoring energy drift with shadow Hamiltonians
|
journal
|
July 2005 |
Ab initio molecular dynamics: basic concepts, current trends and novel applications
|
journal
|
December 2002 |
Convergence acceleration of iterative sequences. the case of scf iteration
|
journal
|
July 1980 |
Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage
|
journal
|
December 2010 |
Direct energy functional minimization under orthogonality constraints
|
journal
|
February 2008 |
General atomic and molecular electronic structure system
|
journal
|
November 1993 |
ImprovedSCF convergence acceleration
|
journal
|
January 1982 |
Canonical density matrix perturbation theory
|
journal
|
December 2015 |
The SIESTA method for ab initio order- N materials simulation
|
journal
|
March 2002 |
A mathematical investigation of the Car-Parrinello method
|
journal
|
January 1998 |
Zur Quantentheorie der Molekeln
|
journal
|
January 1927 |
How well do Car–Parrinello simulations reproduce the Born–Oppenheimer surface? Theory and examples
|
journal
|
January 2002 |
Molecular dynamics simulations of large macromolecular complexes
|
journal
|
April 2015 |
Broyden's method for self-consistent field convergence acceleration
|
journal
|
April 1984 |
Ab Initio Linear Scaling Response Theory: Electric Polarizability by Perturbed Projection
|
journal
|
May 2004 |
Linear-scaling density-functional-theory technique: The density-matrix approach
|
journal
|
March 1996 |
Recent progress with large-scaleab initio calculations: the CONQUEST code
|
journal
|
April 2006 |
Molecular dynamics simulations of biomolecules
|
journal
|
September 2002 |
Higher-order symplectic integration in Born–Oppenheimer molecular dynamics
|
journal
|
December 2009 |
Extended Lagrangian free energy molecular dynamics
|
journal
|
October 2011 |
Semiclassical trajectory approach to photoisomerization
|
journal
|
April 1975 |
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
|
journal
|
June 2015 |
Optimization of SCF LCAO wave functions
|
journal
|
July 1970 |
First principles molecular dynamics without self-consistent field optimization
|
journal
|
January 2014 |
Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations
|
journal
|
June 2016 |
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
|
journal
|
January 2001 |
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
|
journal
|
January 2003 |
Iterative Procedures for Nonlinear Integral Equations
|
journal
|
October 1965 |
Zur Quantentheorie der Molekeln
|
journal
|
January 1924 |
Synchronization of Chaotic Systems
|
book
|
October 2016 |
Ab initio phase diagram and nucleation of gallium
|
journal
|
May 2020 |
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
|
journal
|
May 2021 |
Broyden's method for self-consistent field convergence acceleration
|
journal
|
September 1984 |
Direct energy functional minimization under orthogonality constraints
|
text
|
January 2008 |
Linear scaling self-consistent field calculations with millions of atoms in the condensed phase
|
text
|
January 2012 |
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
|
text
|
January 2009 |
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
|
text
|
January 2005 |
Wave function extended Lagrangian Born-Oppenheimer molecular dynamics
|
text
|
January 2010 |
Car-Parrinello molecular dynamics
|
text
|
January 2012 |
Synchronization of chaotic systems
|
conference
|
August 1999 |
Understanding Modern Molecular Dynamics: Techniques and Applications
|
journal
|
July 2001 |
Daubechies wavelets as a basis set for density functional pseudopotential calculations
|
text
|
January 2008 |
Extended Lagrangian free energy molecular dynamics
|
text
|
January 2011 |
Generalized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
|
text
|
January 2014 |
Canonical density matrix perturbation theory
|
text
|
January 2015 |
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
|
text
|
January 2015 |
Graph-based linear scaling electronic structure theory
|
text
|
January 2016 |
Ab initio linear scaling response theory: Electric polarizability by perturbed projection
|
text
|
January 2003 |
Recent progress with large-scale ab initio calculations: the CONQUEST code
|
text
|
January 2006 |
An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
|
text
|
January 2006 |
Probation and Rehabilitation in England and Wales, 1876-1962. By Raymond Gard
|
journal
|
June 2015 |