Newton–Raphson optimization of the explicitly correlated Gaussian functions for the ground state of the beryllium atom

Zhenghong Zhang, Ludwik Adamowicz

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the beryllium atom. In such calculations on systems with more electrons, it becomes imminent and essential to develop effective strategies for optimizing the parameters involved in the basis functions. The theory of analytical first and second derivatives of the variational functional with respect to the Gaussian exponents and its computational implementation in conjunction with the Newton–Raphson optimization technique is described. Some numerical results are presented to illustrate the performance of the method. © 1995 John Wiley & Sons, Inc.

Original languageEnglish (US)
Pages (from-to)281-291
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume54
Issue number5
DOIs
StatePublished - 1995

Fingerprint

Beryllium
beryllium
Ground state
Atoms
optimization
ground state
atoms
exponents
Derivatives
Electrons
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

@article{cee91b39a74f4fb0be1073b7aac04590,
title = "Newton–Raphson optimization of the explicitly correlated Gaussian functions for the ground state of the beryllium atom",
abstract = "Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the beryllium atom. In such calculations on systems with more electrons, it becomes imminent and essential to develop effective strategies for optimizing the parameters involved in the basis functions. The theory of analytical first and second derivatives of the variational functional with respect to the Gaussian exponents and its computational implementation in conjunction with the Newton–Raphson optimization technique is described. Some numerical results are presented to illustrate the performance of the method. {\circledC} 1995 John Wiley & Sons, Inc.",
author = "Zhenghong Zhang and Ludwik Adamowicz",
year = "1995",
doi = "10.1002/qua.560540503",
language = "English (US)",
volume = "54",
pages = "281--291",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "5",

}

TY - JOUR

T1 - Newton–Raphson optimization of the explicitly correlated Gaussian functions for the ground state of the beryllium atom

AU - Zhang, Zhenghong

AU - Adamowicz, Ludwik

PY - 1995

Y1 - 1995

N2 - Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the beryllium atom. In such calculations on systems with more electrons, it becomes imminent and essential to develop effective strategies for optimizing the parameters involved in the basis functions. The theory of analytical first and second derivatives of the variational functional with respect to the Gaussian exponents and its computational implementation in conjunction with the Newton–Raphson optimization technique is described. Some numerical results are presented to illustrate the performance of the method. © 1995 John Wiley & Sons, Inc.

AB - Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the beryllium atom. In such calculations on systems with more electrons, it becomes imminent and essential to develop effective strategies for optimizing the parameters involved in the basis functions. The theory of analytical first and second derivatives of the variational functional with respect to the Gaussian exponents and its computational implementation in conjunction with the Newton–Raphson optimization technique is described. Some numerical results are presented to illustrate the performance of the method. © 1995 John Wiley & Sons, Inc.

UR - http://www.scopus.com/inward/record.url?scp=84987092044&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84987092044&partnerID=8YFLogxK

U2 - 10.1002/qua.560540503

DO - 10.1002/qua.560540503

M3 - Article

AN - SCOPUS:84987092044

VL - 54

SP - 281

EP - 291

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 5

ER -