Diffusion Monte Carlo study of atomic systems from Li to Ne

Kenta Hongo; Yoshiyuki Kawazoe; Hiroshi Yasuhara

doi:10.2320/matertrans.47.2612

Diffusion Monte Carlo study of atomic systems from Li to Ne

Kenta Hongo, Yoshiyuki Kawazoe, Hiroshi Yasuhara

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

A systematic diffusion Monte Carlo (DMC) study of both neutral and charged atomic systems from Li to Ne in the ground state is performed to evaluate the correlation energy (E_c). the ionizution energy (IE), and the electron affinity (EA) of these systems. The present study is based on the fixed-node approximation in which the nodal surfaces of the DMC wavefunction is assumed to be the same as those of the Hartree-Fock wavefunction. The present calculations reproduce 90 ± 7% of the exact value of correlation energy for the cations, 91 ± 3% for the neutral atoms, and 92 ± 2% for the anions, respectively, The theoretical values of IE and EA in the present study are in good agreement with experimental values within an accuracy of 0.3 eV for IF, and 0.1 eV for EA. The variation of E_c and IE with respect to the atomic number Z is interpreted.

Original language	English
Pages (from-to)	2612-2616
Number of pages	5
Journal	Materials Transactions
Volume	47
Issue number	11
DOIs	https://doi.org/10.2320/matertrans.47.2612
Publication status	Published - 2006 Nov

Keywords

Diffusion Monte Carlo
Electron affinity
Electron rorrelation
Ionization energy

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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title = "Diffusion Monte Carlo study of atomic systems from Li to Ne",

abstract = "A systematic diffusion Monte Carlo (DMC) study of both neutral and charged atomic systems from Li to Ne in the ground state is performed to evaluate the correlation energy (Ec). the ionizution energy (IE), and the electron affinity (EA) of these systems. The present study is based on the fixed-node approximation in which the nodal surfaces of the DMC wavefunction is assumed to be the same as those of the Hartree-Fock wavefunction. The present calculations reproduce 90 ± 7% of the exact value of correlation energy for the cations, 91 ± 3% for the neutral atoms, and 92 ± 2% for the anions, respectively, The theoretical values of IE and EA in the present study are in good agreement with experimental values within an accuracy of 0.3 eV for IF, and 0.1 eV for EA. The variation of Ec and IE with respect to the atomic number Z is interpreted.",

keywords = "Diffusion Monte Carlo, Electron affinity, Electron rorrelation, Ionization energy",

author = "Kenta Hongo and Yoshiyuki Kawazoe and Hiroshi Yasuhara",

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language = "English",

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publisher = "Japan Institute of Metals (JIM)",

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T1 - Diffusion Monte Carlo study of atomic systems from Li to Ne

AU - Hongo, Kenta

AU - Kawazoe, Yoshiyuki

AU - Yasuhara, Hiroshi

PY - 2006/11

Y1 - 2006/11

N2 - A systematic diffusion Monte Carlo (DMC) study of both neutral and charged atomic systems from Li to Ne in the ground state is performed to evaluate the correlation energy (Ec). the ionizution energy (IE), and the electron affinity (EA) of these systems. The present study is based on the fixed-node approximation in which the nodal surfaces of the DMC wavefunction is assumed to be the same as those of the Hartree-Fock wavefunction. The present calculations reproduce 90 ± 7% of the exact value of correlation energy for the cations, 91 ± 3% for the neutral atoms, and 92 ± 2% for the anions, respectively, The theoretical values of IE and EA in the present study are in good agreement with experimental values within an accuracy of 0.3 eV for IF, and 0.1 eV for EA. The variation of Ec and IE with respect to the atomic number Z is interpreted.

AB - A systematic diffusion Monte Carlo (DMC) study of both neutral and charged atomic systems from Li to Ne in the ground state is performed to evaluate the correlation energy (Ec). the ionizution energy (IE), and the electron affinity (EA) of these systems. The present study is based on the fixed-node approximation in which the nodal surfaces of the DMC wavefunction is assumed to be the same as those of the Hartree-Fock wavefunction. The present calculations reproduce 90 ± 7% of the exact value of correlation energy for the cations, 91 ± 3% for the neutral atoms, and 92 ± 2% for the anions, respectively, The theoretical values of IE and EA in the present study are in good agreement with experimental values within an accuracy of 0.3 eV for IF, and 0.1 eV for EA. The variation of Ec and IE with respect to the atomic number Z is interpreted.

KW - Diffusion Monte Carlo

KW - Electron affinity

KW - Electron rorrelation

KW - Ionization energy

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Diffusion Monte Carlo study of atomic systems from Li to Ne

Abstract

Keywords

ASJC Scopus subject areas

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