Yuri Alexandre Aoto

• Abstract

  The use of computational models in several fields of chemistry is constantly growing. Nowadays, a large portion of the research in chemistry requires the support of electronic structure calculations. Thus, more efficient methods that able to rigorously treat strongly correlated electronic systems, but of simple usage, are needed. The development of such methods is one of the big challenge…

  The differentiable manifolds of the electronic structure theory, AP.JP

• Abstract

  In this project the Slater determinant that minimises the distance to a correlated wave function will be studied by using computational techniques. This determinant is a potential indicator of the quality of the Hartree-Fock method, and it can be used as a guide to determine which electronic structure method is the most appropriate for a given problem in computational chemistry. This stud…

  Characterisation of the Slater determinant closest to a correlated wave function, BP.MS

• Abstract

  Potential energy surfaces (PES) for the chemical reactions between halogen atoms and water or methane will be build, based on results obtained with the multireference coupled-cluster method (MRCC). Because these electronic structure calculations are computationally expensive, the energy of only few points in the space of nuclear configurations can be calculated. Thus, strategies will be d…

  Construction and modeling of potential energy surfaces, BP.MS

• Abstract

  In this project a new procedure for the optimisation of the Hartree-Fock wave function, that is of central importance in electronic structure theory, will be developed and implemented. This procedure is based on the Riemannian geometry of the Grassmannian, that is the manifold associated to the Hartree-Fock method. Besides its implementation, the relation among this new procedure and opti…

  Optimisation of the Hartree-Fock wave function based on the Riemannian Geometry of the Grassmannian, BP.MS

(Only some records are available in English at this moment)

• Abstract

  During the first years of PhD project we proposed a set of approaches to generate multiconfigurational reference wave functions able to describe both ground and excited states for molecules containing transition metals, without the need of a double d-shell active space. The use of these wave functions as reference in more correlated methods results in accurate descriptions of the electron…

  Using quantum information theory tools to measure the quality of active spaces, BE.EP.DD