In a recent article by Woods et. al.[1] a couple of methods for converging ground-state Kohn-Sham DFT calculations are reviewed and compared. In their test suite they give plenty of examples for badly convergent cases for self-consistent field calculations. Taking a look at their examples it seem...

There is an ever-growing list of freeware and open-source software for solid-state physics and quantum chemistry. But many commercial programs still thrive, even in 2020, and their cost can be in the thousands of pounds/dollars. I am curious to know what mainstream calculations still cannot b...

We know that both Quantum ESPRESSO and VASP can perform lots of different kinds of simulations of materials. But what can VASP do that Quantum ESPRESSO can not, and vice-versa?

In the same aspect as some of my previous questions, I am interested in modeling molecules on different surfaces and to study the interfacial effect on them. One of the most important problems that one can face in such aspect is how to create an initial guess of randomly oriented and distributed...

Optically active materials, and particularly metals can be described fairly well with Classical Electrodynamics. For example, interfaces can be modeled using the Drude model, and for spherical particles we have Mie theory. This is valid for large systems (for example microns in depth or diameter)...

Let's assume I have already relaxed a molecular structure for a non-trivial molecule and obtained a geometry that is close to the one resulting from X-ray crystallography. This can be achieved in a number of ways, e.g. trivially (relaxation in vacuum) if the molecule is not feeling a significant ...