This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

This paper presents a comprehensive review of the application of molecular dynamics
simulation in concrete research. The study addresses the background and significance of …

The realization of Weyl systems with the minimum nonzero number of Weyl points (WPs)
and full spin polarization remains challenging in topology physics and spintronic. In this …

Abstract Machine learning has the potential to revolutionize the field of molecular simulation
through the development of efficient and accurate models of interatomic interactions. Neural …

The ab initio multiple spawning (AIMS) method is a time-dependent formulation of quantum
chemistry, whereby the nuclear dynamics and electronic structure problems are solved …

We propose and implement an alternative approach to the original Car–Parrinello method
where the density matrix elements (instead of the molecular orbitals) are propagated …

In a recently developed approach to ab initio molecular dynamics (ADMP), we used an
extended Lagrangian to propagate the density matrix in a basis of atom centered Gaussian …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

A generalization is presented here for a newly developed approach to ab initio molecular
dynamics, where the density matrix is propagated with Gaussian orbitals. Including a …

We present an ab initio direct Ehrenfest dynamics scheme using a three time-step integrator.
The three different time steps are implemented with nuclear velocity Verlet, nuclear-position …