Rocks

We are interested on the investigation of structural and dynamic properties of rocks like basalt and other silicates. So far our research has been mostly focused on the development of methodology and therefore our publications related to the topic are scarce. Starting on 2026 methodological strengths that distinguish our group (multicomponent calculations, auxiliary density perturbation theory, analytic calculation of energy derivatives, pseudopotentials, alchemical derivatives, Fukui functions, ...) will be focused on the target of rock chemistry.     

The following lines are considered:

• Use of efficient DFT calculations like ADFT and ADPT [1] with pseudopotentials for heavy metals. Complemented with Green's function methodologies for the analysis.

• Analysis of linear response of density and analytic evaluation of higher order derivatives: Fukui functions [2], alchemical derivatives [3], ...

• Multicomponent calculations to incorporate the effect of protons in theoretical framework analog to the one used for electrons [4].

• Exploiting local symmetry and periodicity as much as we can.

• Compare with experimental results constantly, including measurements from Electrochemistry and spectroscopies like NMR, Raman and X-ray spectroscopies.

[1] R. Flores-Moreno, A. M. Koster, JCP (2008).

[2] R. Flores-Moreno et al. JCP (2008).

[3] R. Flores-Moreno et al. JPCA (2021).

[4] M. A. Diaz-Tinoco et al. JCP (2013).