Low-cost orbital-based linear-scaling \emph{ab initio} molecular dynamics for weakly-interacting systems
arXiv:1803.04536 · doi:10.1063/1.5029939
Abstract
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed optimization of the one-electron density matrix and thus create an efficient orbital-only molecular dynamics method for weakly-interacting systems. An application to liquid water demonstrates that the low computational overhead of the method makes it well-suited for routine simulations whereas its linear-scaling complexity allows to extend first-principle dynamical studies of molecular systems to previously inaccessible length scales.
arXiv comment5 pages, 4 figures
References in corpus (12)
- Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
- O(N) methods in electronic structure calculations
- An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
- Accurate and efficient linear scaling DFT calculations with universal applicability
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
- Ab-Initio Molecular Dynamics
- Calculations on millions of atoms with DFT: Linear scaling shows its potential
- Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase Approximation
- Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
- Linear scaling electronic structure calculations and accurate sampling with noisy forces
- Augmented orbital minimization method for linear scaling electronic structure calculations
- Optimized multi-site local orbitals in the large-scale DFT program CONQUEST