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Your search keyword '"Zhang, Rui-Qin"' showing total 2 results
Start Over Author "Zhang, Rui-Qin" Topic ground state energy
2 results on '"Zhang, Rui-Qin"'

1. Solving the Schrödinger equations for several few lowest energies of H2 using Monte-Carlo method.

Author

Prayitno, Teguh Budi, Kartika, Marliana Candra, Zhang, Rui-Qin, and Sarwono, Yanoar Pribadi

Subjects
GROUND state energy, HARTREE-Fock approximation, MOLECULAR orbitals, ENERGY consumption, EXCITED states, HYDROGEN atom
Abstract

We calculate the energy of ground state S0 and the first two excited states S1 and T1 of the hydrogen molecule. The corresponding wave function is expanded with the bonding and non-bonding molecular orbitals where each hydrogen atom is represented with one unoptimized Slater type basis function, then all integrations for the energy components evaluations are performed and estimated with the Monte-Carlo method. Unlike the standard method of the Hartree-Fock, the construction of the Fock matrix followed with its diagonalization is circumvented. For considerably large data samplings of 50, 000, the computational time is still cheap, costing just a split of second. At the STO-3G level of theory, the ground state energies show similar accuracy with the Hartree-Fock calculations while superior accuracy for the singlets and triplets reveal with ease the electron correlation effect. [ABSTRACT FROM AUTHOR]

Published
2023
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2. Stable electronic structures of a defective uranofullerene.

Author

Dai, Xing, Xin, Minsi, Meng, Yan, Han, Jie, Gao, Yang, Zhang, Wei, Jin, Mingxing, Wang, Zhigang, and Zhang, Rui-Qin

Subjects
*ELECTRONIC structure, *CRYSTAL defects, *FULLERENES, *DENSITY functional theory, *GROUND state energy, *ANTIFERROMAGNETIC materials
Abstract

Electronic structures and related properties of a defective endohedral metallofullerene U2@C61-Def[5,6] are studied using density functional theory. It is shown that unlike the U2@C61-Def[6,6] which has a nonet ground state, the U2@C61-Def[5,6] has a quintet ground spin state with a lower total energy than the U2@C61-Def[6,6]. This is due to the antiferromagnetic coupling of the net spin electrons of the U2 unit with the net spin of both the cage and the adatom. Compared with the U2@C60, the [5,6]-type defect demonstrates almost no change in the energy gap, while the [6,6]-type defect does show a reduction. The electronic states and energy gaps of the endohedral metallofullerenes can therefore be engineered in a controllable manner by introducing different adatom-type defects. [ABSTRACT FROM AUTHOR]

Published
2014
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