Density Functional Theory (DFT) is indisputably the most widely employed electronic structure method, used in chemistry, physics, material science, biology and cross-field specialties. DFT is an exact theory but current density functional approximations (DFAs) fail to account for the breaking of chemical bonds, strongly correlated materials, transition metal systems, magnetic properties or dispersion interactions in excited states. These limitations are connected to the three main open challenges in DFT: large self-interaction errors, proper inclusion of nondynamic correlation and description of noncovalent interactions beyond ad hoc semi-empirical corrections. Despite the proliferation of new DFAs, these issues remain unsolved. In this sense, DFT has reached a dead-end point and it needs fresh innovative ideas and ingredients for a new generation of robust all-purpose DFAs to be developed.
This project presents a genuinely new strategy to construct DFAs in which the exchange-
correlation functional is decomposed exactly into nondynamic and dynamic correlation components at different interelectronic domains. The separation breaks the complicated
exchange-correlation functional into simpler mathematical objects that are easier to treat. The prospective postdoctoral fellow will work on a project that holds the promise of both providing a more accurate and rigorous description of systems within the fields where DFT is currently applied and extending the scope of application to challenging systems.
Candidates should have a strong background on electronic structure theory, and excellent programming skills. Experience on the development of density functional approximations or other computational chemistry methods will be highly appreciated. The position is for one year with the possibility to extend it up to three years.
Interested candidates should submit an updated CV and a brief statement of interest to Dr.Eduard Matito (firstname.lastname@example.org). Reference letters are welcome but not indispensable.
Very good communications skills in English are required.
This project has received funding from Spanish Government’s grant program
“Europa Excelencia 2019” under grant number EUR2019-103825 and the DIPC.