CV Lattes
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Ministério da Educação (Brasil). Universidade Federal do ABC (UFABC). Centro de Matemática, Computação e Cognição (CMCC) (Institutional affiliation for the last research proposal) Birthplace: Brazil
Has experience in Theoretical Chemistry, with emphasis on the electronic structure calculations with multireference methods and on construction of global potential energy surface for small chemical reactions. Has degree in Chemistry (2008) and Mathematics (2013) by the Universidade de São Paulo and PhD degree in Chemistry (2013) also by the Universidade de São Paulo. Had a post-doctorate position in Stuttgart, Germany, with a CAPES/Humboldt fellowship. Currently is working on a project to apply Differential Geometry to the study of the electronic structure, at the Universidade Federal do ABC. (Source: Lattes Curriculum)
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…
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…
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…
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…
(Only some records are available in English at this moment)
| 1 / 1 | Ongoing research grants |
| 5 / 5 | Ongoing scholarships in Brazil |
| 6 / 6 | All research grants and scholarships |
| Associated processes | |
(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)
| Publications | 4 |
| Citations | 4 |
| Cit./Article | 1.0 |
| Data from Web of Science | |
AOTO, YURI ALEXANDRE; BARGHOLZ, ARNE; KATS, DANIEL; WERNER, HANS-JOACHIM; KOEHN, ANDREAS. Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 15, n. 4, p. 2291-2305, APR 2019. Web of Science Citations: 4. (18/04617-6, 17/21199-0)
DE SOUZA, JHONATHAN ROSA; DE MORAES, MATHEUS MORATO F.; AOTO, YURI ALEXANDRE; HOMEM-DE-MELLO, PAULA. Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin. Physical Chemistry Chemical Physics, v. 22, n. 41, p. 23886-23898, NOV 7 2020. Web of Science Citations: 0. (18/25576-6, 18/04617-6, 18/14629-1, 17/21199-0)
DE MORAES, MATHEUS MORATO F.; AOTO, YURI ALEXANDRE. Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 4, MAR 27 2020. Web of Science Citations: 0. (17/21199-0, 18/14629-1, 18/04617-6)
AOTO, YURI ALEXANDRE; DA SILVA, MARCIO FABIANO. Calculating the distance from an electronic wave function to the manifold of Slater determinants through the geometry of Grassmannians. Physical Review A, v. 102, n. 5, NOV 6 2020. Web of Science Citations: 0. (18/04617-6, 17/21199-0)