Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory
arXiv:1705.01448 · doi:10.1088/1361-648X/aa810d
Abstract
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.
arXiv comment22 pages, 4 figures, submitted to JPCM
References in corpus (9)
- O(N) methods in electronic structure calculations
- An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
- Recent progress with large-scale ab initio calculations: the CONQUEST code
- Time-reversible Born-Oppenheimer molecular dynamics
- Towards a Linear-Scaling DFT Technique: The Density Matrix Approach
- Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics
- Parallel Sparse Matrix Multiplication for Linear Scaling Electronic Structure Calculations
- Graph-based linear scaling electronic structure theory
- Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization
Cited by in corpus (4)
- Large scale and linear scaling DFT with the CONQUEST code
- Unsupervised learning-based structural analysis: Search for a characteristic low-dimensional space by local structures in atomistic simulations
- Machine learning forces trained by Gaussian process in liquid states: Transferability to temperature and pressure
- Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular Dynamics