Speaker
Description
Quantum ESPRESSO (QE) is one of the leading software suites for materials modeling, implementing density-functional theory (DFT) in the plane-waves/pseudopotentials and projector augmented wave (PAW) approaches. Non-covalent interactions are important in materials that are weakly bound, such as molecular crystals or two-dimensional layered van der Waals solids. To describe these interactions accurately, a dispersion functional is required that augments that incorporates van der Waals interactions into the base density functional method. This talk is divided in two parts. First, we will talk about the exchange-hole dipole moment (XDM) model of dispersion and its implementation in Quantum ESPRESSO. XDM is easy to use and one of the most accurate dispersion corrections available, excellent for any system where non-covalent interactions dominate binding. Second, we will explore the use of the companion program critic2 [1,2] to
extract chemical information from the converged QE density and wavefunction. In particular, we will see how to extract and plot the electron density and related quantities, find and calculate properties and critical points and compute delocalization indices in solids using maximally localized Wannier functions.
[1] https://github.com/aoterodelaroza/critic2
[2] https://aoterodelaroza.github.io/critic2/
