| Grant number: | 17/11485-6 |
| Support Opportunities: | Regular Research Grants |
| Start date: | August 01, 2017 |
| End date: | July 31, 2019 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Principal Investigator: | Rogério Custodio |
| Grantee: | Rogério Custodio |
| Host Institution: | Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil |
Abstract
Three numerical alternatives are presented in this research plan. The first one is the development of new procedures involving a variation of the Quantum Monte Carlo method. The second one is to expand the inclusion of pseudopotentials into composite methods and to develop the respective containing only contributions from the density functional theory. The third alternative corresponds to the development of a new alternative to solve the Hartree-Fock equations using discrete integral transform.The first part of the project will be applied in the quantum treatment of different systems, increasing progressively the level of complexity of its use, such as particles in the box of different geometries, including or not several potentials, harmonic and anharmonic oscillators of the type: quadratic, quartic, periodic, etc. at the fundamental and excited states, calculations of roto-vibrational energies and electronic structure of atoms in different electronic states and so on.The generalized use of pseudopotentials in composite methods was developed by our group and we expect to extended its application to other composite methods or their variations such as: Gn, CBS and Wn and their variations. We also intend to develop composite methods using exclusively the theory of density functional. For any of the alternatives, the application of these methods will be in the calculation of thermochemical properties of compounds containing representative elements and, later, transition metals.Finally, we intend to explore the use of stochastic methods in the solution of Hartree-Fock orbitals represented by numerical integrals. Although the three methods are technically independent, it is possible to consider the use of information among them. (AU)
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