Quantum Mechanics
Relativistic Quantum Mechanics
Scalar and 4-component corrections
On this direction, we have implemented and developed some 4-component relativistic quantum mechanics, along with scalar corrections to take into account relativity.
Some of the system treated contain heavy actinides to make a grand total of over 60 atoms, more than 421 electrons, and over 6,000 basis functions making it a record for realistic systems and setting the stage to try to deal with Nuclear Waste.
Some publications on this direction includes:
[Experiments and Theory on Bk,Cf,Am],
[4-component Hamiltonian (closer to the Dirac equation)].
High-Throughput algorithm for heavy elements
On a similar vein, we have combined this relativistic corrections with a High-Throughput algorithm that binds different Actinides, in the hope that we can understand binding modes in heavy elements for predicting a possible separation in spent nuclear fuel (SNF). Here, we would combine this algorithm along with different levels of relativistic corrections to scan a large amount of ligands, and heavy elements including Actinides.
Some publications on this direction includes:
[Pre-print on the algorithm]
Density functional theory (DFT)
Because we are interested in dispersion interactions as well as the electronic structure of molecules and materials, we have developed and implemented hybrid DFT with dispersion corrections. More recently, we have developed and implemented Spin-Orbit Coupling (SOC) corrections to a periodic DFT formalism in order to capture effects usually present in topological insulators and other compounds with heavy elements. This last application could have a huge repercusion to deal with vitrification of spent nuclear fuel (SNF).
Perturbation theory
We have used Mollet-plesset perturbation theory to find the dispersion interaction
between different gases (O2, H2, CH4 and others) with other molecules and materials. We are
focused on organic linkers and metals used for Covalent Organic Frameworks (COFs) and
Metal Organic Frameworks (MOFs). We used these calculations to develop first principles
van der Waals Force Fields.
