Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion
coefficients is presented. As in the related, well established D3 scheme, these are obtained …

Dcdftbmd is a Fortran 90/95 program that enables efficient quantum mechanical molecular
dynamics (MD) simulations using divide‐and‐conquer density functional tight‐binding (DC …

Accurate prediction of structure and stability of molecular crystals is crucial in materials
science and requires reliable modeling of long-range dispersion interactions. Semiempirical …

We introduce a system-independent method to derive effective atomic C 6 coefficients and
polarizabilities in molecules and materials purely from charge population analysis. This …

This work combines a machine learning potential energy function with a modular enhanced
sampling scheme to obtain statistically converged thermodynamical properties of flexible …

We present a benchmark of the performances of the density functional tight-binding model
(DFTB) and its time-dependent counterpart (TD-DFTB) in describing both the ground state …

Theoretical and computational chemistry is constantly striving for a more accurate, more
efficient, and more robust description of noncovalent interactions. In this quest, a very …