The differentiable manifolds of the electronic structure theory

• Grant number: 17/21199-0
• Support Opportunities: Research Grants - Young Investigators Grants
• Start date: March 01, 2018
• End date: February 28, 2023
• Field of knowledge: Physical Sciences and Mathematics - Mathematics - Applied Mathematics
• Principal Investigator: Yuri Alexandre Aoto
• Grantee: Yuri Alexandre Aoto
• Host Institution: Centro de Matemática, Computação e Cognição (CMCC). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated scholarship(s): 20/10802-0 - Characterisation of the Slater determinant closest to a correlated wave function, BP.MS; 20/04891-0 - Optimisation of the Hartree-Fock wave function based on the Riemannian Geometry of the Grassmannian, BP.MS; 20/02457-1 - Construction and modeling of potential energy surfaces, BP.MS; 18/14629-1 - Diatomic molecules containing cobalt and their excited states, BP.DD; 18/04617-6 - The differentiable manifolds of the electronic structure theory, BP.JP

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 challenges of theoretical chemistry. In this project, we propose the study of the differentiable manifolds that appear in the electronic structure theory of atoms and molecules. The computational methods employed in theoretical chemistry are based on the solution of the Schrödinger equation restricted to a differentiable manifold of the Hilbert space associated to the system of many electrons. However, the geometrical and topological characteristics of these manifolds are seldom explored. We suggest that, with their study, the current methods of computational chemistry can be better understood. This study will boost the development of more robust algorithms for the well established computational methods and the development of new computational methods. In particular, we will give special attention to the multireference methods, that are of fundamental importance to the correct description of several chemical processes, but of difficult usage. (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)

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. (18/04617-6, 17/21199-0)

AOTO, YURI ALEXANDRE. Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model. Journal of Chemical Physics, v. 157, n. 8, p. 17-pg., 2022-08-28. (17/21199-0, 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, p. 16-pg., 2020-11-06. (17/21199-0, 18/04617-6)

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. (17/21199-0, 18/14629-1, 18/04617-6)

DE MORAES, MATHEUS MORATO F.; AOTO, YURI ALEXANDRE. Multi-reference and multi-occupancy character of the cobalt monofluoride. JOURNAL OF MOLECULAR SPECTROSCOPY, v. 385, p. 12-pg., 2022-03-01. (17/21199-0, 18/04617-6, 18/14629-1)

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. (18/04617-6, 17/21199-0)

SILVA, CHARLES BIRAL; ANTONIO, FELIPE CESAR TORRES; HOMEM-DE-MELLO, PAULA; RIBEIRO, ANDERSON ORZARI; DO NASCIMENTO, FRANCISCO BATISTA; DE OLIVEIRA, HUEDER PAULO MOISES. Photochemical and photophysical properties of tetracarboxylic acid phthalocyanines from glycolic and lactic acids in homogeneous and micro heterogeneous media. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 263, DEC 15 2021. (17/21199-0, 14/18527-8)

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. (18/04617-6, 18/14629-1, 18/25576-6, 17/21199-0)

SOUZA, JHONATHAN R.; CURUTCHET, CARLES; AOTO, YURI A.; HOMEM-DE-MELLO, PAULA. Benchmarking DFT functionals for photophysics of pyranoflavylium cations. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 122, p. 11-pg., 2023-03-31. (17/21199-0, 21/09841-4, 18/25576-6)