Electronic correlation and electron pairing

• Grant number: 24/00484-2
• Support Opportunities: Regular Research Grants
• Start date: May 01, 2024
• End date: April 30, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Hai Guoqiang
• Grantee: Hai Guoqiang
• Host Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Associated scholarship(s): 24/16063-6 - Electron-electron interaction potentials in a two-electron system in GaAs/AlGaAs heterojunction subjected to a uniform magnetic field, BP.IC

Abstract

Electronic correlation is a major impediment to accurate predictions of the properties and behaviors of molecules and materials in general. Although sophisticated quantum mechanical methods are employed to deal with correlation effects, accurate estimation of correlation energies remains a bottleneck. Correct understanding of the properties of correlation energies in the electronic structures of materials is of great importance. The main objective of this project is the theoretical study of electronic correlation and electron pairing in the following aspects: correlation energies associated with valence electrons in transition metal atoms; the effects of correlation on the properties of transition metal dimers and on the atomic clusters of silicon and lithium; the role of electronic correlation in the formation of diatomic molecules; and orbital-dependent correlation and electron pairing for the electron-pair band in a crystal lattice and for the pair states in a two-dimensional system in a magnetic field. (AU)

Scientific publications

(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)

HAI, G. -Q; CANDIDO, L.; BRITO, B. G. A.; LIU, Y.. Revealing the regularities of electron correlation energies associated with valence electrons in atoms in the first three rows of the periodic table. Chemical Physics Letters, v. 855, p. 6-pg., 2024-08-27. (24/00484-2)

BRITO, BRAULIO G. A.; HAI, GUO-QIANG; CANDIDO, LADIR. Carbon Doping in Small Lithium Clusters: Structural, Energetic, and Electronic Properties from Quantum Monte Carlo Calculations. ACS OMEGA, v. 10, n. 2, p. 9-pg., 2025-01-09. (24/00484-2)