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Computational Development

Computational Methods

First principle (ab initio) methods provide significant insight about the electronic structure (ES) and physical properties of structures of interest in physics, chemistry, biology and materials science. For example, these methods are useful for understanding the electronic structure of active sites in metalloproteins and for interpreting experiments that probe their ground or excited states. In particular, spin Kohn-Sham density functional theory (KS-SDFT) is a powerful method for studies of electronic structure of large transition metal-containing complexes. Spin density functional theory takes into account electronic exchange and correlation effects which are important for the description of spin-polarized open-shell transition metal clusters.  Density functional theory in conjunction with high performance supercomputers is a powerful tool for studies of electronic structure and molecular magnetism.

Our group has developed a number of post-SDFT methodologies for the accurate prediction of a number of physico-chemical properties of transition metal-containing systems. One main output of our development has been the inclusion of spin-orbit couplig (SOC), which is a relativistic effect, on top of conventional non-relativistic Khon-Sham calculations. 

News About Our Research:

New Building Blocks for Molecular Spintronics


Spin-dependent conduction properties have been predicted for a new class of molecular clusters.

The B3LYP-DD Methodology


Computation of intermolecular interaction energies via Kohn-Sham density functional theory

Geometric Structure and 57Fe Mössbauer Parameters of Antiferromagnetic Reaction Intermediate of MMOH


Prof. Rodriguez uses methods of computational quantum mechanics to investigate the biochemical function and structure of metal containing enzymes.

Spin-Orbit-Coupling Effects in (Bio)inorganic Complexes Studied with New Algorithm


Our research group has implemented an accurate computational methodology for predicting the effects of spin-orbit coupling.

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