Abstract
State of the art first-principles calculations of electronic structures aim at finding the ground state electronic density distribution. The performance of such methodologies is determined by the effectiveness of the iterative solution of the nonlinear density functional Kohn-Sham equations. We first outline a solution strategy based on the Newton-Raphson method. A form of the algorithm is then applied to the simplest and earliest density functional model, i.e., the atomic Thomas-Fermi model. For the neutral atom, we demonstrate the effectiveness of a charge conserving Newton-Raphson iterative method for the computation, which is independent of the starting guess; it converges rapidly, even for a randomly selected normalized starting density.
| Original language | English |
|---|---|
| Pages (from-to) | 349-352 |
| Number of pages | 4 |
| Journal | Journal of Computational Electronics |
| Volume | 6 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - Sep 2007 |
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Keywords
- Density functional theory
- Kohn-Shamsystem
- Newton-Raphson algorithm
- Thomas-Fermi model
ASJC Scopus subject areas
- Computational Theory and Mathematics
- Electrical and Electronic Engineering
Cite this
Convergence of density functional iterative procedures with a Newton-Raphson algorithm. / Jerome, J. W.; Sievert, P. R.; Ye, L. H.; Kim, I. G.; Freeman, Arthur J.
In: Journal of Computational Electronics, Vol. 6, No. 1-3, 09.2007, p. 349-352.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Convergence of density functional iterative procedures with a Newton-Raphson algorithm
AU - Jerome, J. W.
AU - Sievert, P. R.
AU - Ye, L. H.
AU - Kim, I. G.
AU - Freeman, Arthur J
PY - 2007/9
Y1 - 2007/9
N2 - State of the art first-principles calculations of electronic structures aim at finding the ground state electronic density distribution. The performance of such methodologies is determined by the effectiveness of the iterative solution of the nonlinear density functional Kohn-Sham equations. We first outline a solution strategy based on the Newton-Raphson method. A form of the algorithm is then applied to the simplest and earliest density functional model, i.e., the atomic Thomas-Fermi model. For the neutral atom, we demonstrate the effectiveness of a charge conserving Newton-Raphson iterative method for the computation, which is independent of the starting guess; it converges rapidly, even for a randomly selected normalized starting density.
AB - State of the art first-principles calculations of electronic structures aim at finding the ground state electronic density distribution. The performance of such methodologies is determined by the effectiveness of the iterative solution of the nonlinear density functional Kohn-Sham equations. We first outline a solution strategy based on the Newton-Raphson method. A form of the algorithm is then applied to the simplest and earliest density functional model, i.e., the atomic Thomas-Fermi model. For the neutral atom, we demonstrate the effectiveness of a charge conserving Newton-Raphson iterative method for the computation, which is independent of the starting guess; it converges rapidly, even for a randomly selected normalized starting density.
KW - Density functional theory
KW - Kohn-Shamsystem
KW - Newton-Raphson algorithm
KW - Thomas-Fermi model
UR - http://www.scopus.com/inward/record.url?scp=34247342158&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=34247342158&partnerID=8YFLogxK
U2 - 10.1007/s10825-006-0135-1
DO - 10.1007/s10825-006-0135-1
M3 - Article
VL - 6
SP - 349
EP - 352
JO - Journal of Computational Electronics
JF - Journal of Computational Electronics
SN - 1569-8025
IS - 1-3
ER -