Computational and theoretical developments based on ab initio methods and the Density Functional Theory

• Grant number: 17/11485-6
• Support type: Regular Research Grants
• Duration: August 01, 2017 - July 31, 2019
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Rogério Custodio
• Grantee: Rogério Custodio
• Home 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)

Scientific publications

(9)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DE AGUIAR FILHO, SILVIO QUINTINO; FERREIRA COSTA, ADAO MARCOS; SANTOS RIBEIRO, IGOR HERNANDES; CUSTODIO, ROGERIO; PEREIRA, DOUGLAS HENRIQUE. Theoretical study of the internal rotational barriers of fluorine, chlorine, bromine, and iodine-substituted ethanes. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1166, OCT 15 2019. Web of Science Citations: 0.

SILVA, CLEUTON DE SOUZA; CUSTODIO, ROGERIO. Assessment of pK(a) Determination for Monocarboxylic Acids with an Accurate Theoretical Composite Method: G4CEP. Journal of Physical Chemistry A, v. 123, n. 38, p. 8314-8320, SEP 26 2019. Web of Science Citations: 0.

CHININI, GUILHERME LUIZ; CUSTODIO, ROGERIO. Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas. International Journal of Quantum Chemistry, v. 119, n. 10 MAY 15 2019. Web of Science Citations: 0.

CALDEIRA, MARIANA TORETTI; CUSTODIO, ROGERIO. Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation. Journal of Molecular Modeling, v. 25, n. 3 MAR 2019. Web of Science Citations: 0.

LEAL, REGIS CASIMIRO; CUSTODIO, ROGERIO. G3(MP2)//B3-SBK: A revision of a composite theory for calculations of thermochemical properties including some non-transition elements beyond the fourth period. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1149, p. 1-7, FEB 1 2019. Web of Science Citations: 1.

CUSTODIO, ROGERIO; TAVARES DE MORAIS, GUILHERME DE SOUZA; RODRIGUES, MAURICIO GUSTAVO. A grid-based variational method to the solution of the Schrodinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies. Journal of Molecular Modeling, v. 24, n. 7 JUL 2018. Web of Science Citations: 0.

COSTA, GUSTAVO J.; BORIN, ANTONIO C.; CUSTODIO, ROGERIO; VIDAL, LUCIANO N. Fully Anharmonic Vibrational Resonance Raman Spectrum of Diatomic Systems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 14, n. 2, p. 843-855, FEB 2018. Web of Science Citations: 0.

SILVA, CLEUTON DE SOUZA; CUSTODIO, ROGERIO. Empirical corrections in the G3X and G3X(CCSD) theories combined with a compact effective pseudopotential. THEORETICAL CHEMISTRY ACCOUNTS, v. 137, n. 2 JAN 25 2018. Web of Science Citations: 4.

LEAL, REGIS CASIMIRO; PEREIRA, DOUGLAS HENRIQUE; CUSTODIO, ROGERIO. An energetic analysis of the Diels-Alder endo:exo selectivity reaction by using composite methods. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1123, p. 161-168, JAN 1 2018. Web of Science Citations: 2.