First principles molecular dynamics without self-consistent field optimization.
Explore this paper's citation graph
Summary
The optimization-free dynamics represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations and represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization.
- Type
- article
- Published
- 2013-12-06
- Cited by
- 31
- References
- 54
- Access
- Open access
- OpenAlex
- https://openalex.org/W1968980255
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:40694340
Keywords
Molecular dynamics, Hamiltonian (control theory), Limit (mathematics), Potential energy, Ground state
References
- Real-world predictions from ab initio molecular dynamics simulations.
- Density-Functional Theory
- Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory.
- Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method.
- Fock matrix dynamics
- Ab initio molecular dynamics: basic concepts, current trends and novel applications
- Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics
- Fast method for quantum mechanical molecular dynamics
- Some Recent Advances in Density Matrix Theory
- Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics
- Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions.
- Energy versus free-energy conservation in first-principles molecular dynamics.
- Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulation.
- A note on the Pulay force at finite electronic temperatures.
- Inhomogeneous Electron Gas
- Forces in Molecules
- New Developments in Molecular Orbital Theory
- Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.
- Geometric integration in Born-Oppenheimer molecular dynamics.
- Uquantchem: A versatile and easy to use quantum chemistry computational software
Cited by
- Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.
- Generalized extended Lagrangian Born-Oppenheimer molecular dynamics.
- Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.
- Acceleration of self‐consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function
- An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations
- Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies.
- Theoretical Study of Shocked Formic Acid: Born-Oppenheimer MD Calculations of the Shock Hugoniot and Early-Stage Chemistry.
- Graph-based linear scaling electronic structure theory.
- Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.
- Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.
- Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.
- Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots.
- Accelerating ab initio molecular dynamics simulations by linear prediction methods
- Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code
- Next generation extended Lagrangian first principles molecular dynamics.
- Extended Lagrangian Excited State Molecular Dynamics.
- Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis
- Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials
- Parallel replica dynamics simulations of reactions in shock compressed liquid benzene.
- Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms.
Related papers
No related papers recorded.