Metric-tensor flexible-cell algorithm for isothermal–isobaric molecular dynamics simulations
Year: 2001
Type: article
Abstract: An extended Hamiltonian approach to conduct isothermal–isobaric molecular dynamics simulations with full cell flexibility is proposed. The components of the metric tensor are used as the fictitious degrees of freedom for the cell, thus avoiding the problem of spurious cell rotations and artificial symmetry breaking effects present in the original Parrinello–Rahman scheme. This is complemented by the Nosé–Poincaré approach for isothermal sampling. The combination of these two approaches leads to equations of motion that are Hamiltonian in structure, and which can therefore be solved numerically using recently developed powerful symplectic integrators. One such integrator, the generalized leapfrog, is employed to provide a numerical algorithm for integrating the isothermal–isobaric equations of motion obtained.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1416867
Author: E. Hernández
Institution: Institut de Ciència de Materials de Barcelona
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1968859530