Previous studies have shown that the method of hydrogen mass repartitioning (HMR) is a
potentially useful tool for accelerating molecular dynamics (MD) simulations. By …

We show how to derive a simple integrator for the Langevin equation and illustrate how it is
possible to check the accuracy of the obtained distribution on the fly, using the concept of …

We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and
its most recent development. The molecular dynamics framework is first derived for general …

Tensor cores, along with tensor processing units, represent a new form of hardware
acceleration specifically designed for deep neural network calculations in artificial …

The application of a symplectic integrator to a Hamiltonian system formally conserves the
value of a modified, or shadow, Hamiltonian defined by some asymptotic expansion in …

Classical Newtonian dynamics is analytic and the energy of an isolated system is
conserved. The energy of such a system, obtained by the discrete “Verlet” algorithm …

The shadow energy, E s, is the conserved quantity in microcanonical ensemble (NVE)
molecular dynamics simulations carried out with the position Verlet central-difference …

In simulations of aqueous systems, it is common to freeze the bond vibration and angle
bending modes in water to allow for a longer time step δ t for integrating the equations of …

One of the most fruitful ways to analyze the effects of discretization error in the numerical
solution of a system of differential equations is to examine the" modified equations," which …

ABSTRACT In Born–Oppenheimer molecular dynamics (BOMD) simulations based on the
density functional theory (DFT), the potential energy and the interatomic forces are …