Regularization of Coulomb potential for calculating electron density in quantum mechanical systems

• Autorzy: Kshevetskty S. , Shapilov A.

Identyfikatory

DOI

10.17466/tq2017/21.2/k

• Języki publikacji: EN

Abstrakty

EN

In this paper we show a simple and effective method for regularizing the Coulomb potential for numerical calculations of quantum mechanical problems, such as, for example, the solution of the Schrödinger equation, the expansion of charge density and others. The introduction explains why the regularization of the Coulomb potential is important. In the second part, the regularization method itself as well as its advantages and disadvantages will be described in detail. The third part demonstrates some numerical calculations for the Sulfur + Hydrogen system using the proposed method. In the final part, the obtained results are summed up.

Słowa kluczowe

EN

regularization; Coulomb potential; electron density

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2017
• Tom: Vol. 21, No 2
• Strony: 177--184
• Opis fizyczny: Bibliogr. 14 poz., rys.

Twórcy

autor

Kshevetskty S.

• Immanuel Kant Baltic Federal University, Nevskogo 14, 236004 Kaliningrad, Russia

autor

Shapilov A.

• Immanuel Kant Baltic Federal University, Nevskogo 14, 236004 Kaliningrad, Russia

Bibliografia

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• [4] Froese Fischer C 1987 Computer Physics Communication 43(3) 355
• [5] Hinchliffe A 2000 Modelling Molecular Structures (2nd ed.), John Wiley and Sons Ltd.
• [6] Levine I N 1991 Quantum Chemistry (4th ed.), Prentice Hall
• [7] Pickett W E 1989 Computer Physics reports 9 (3) 115
• [8] Hellmann H 1935 Journal of Chemical Physics, Karpow-Institute for Physical Chemistry, Moscow, 3 61
• [9] Brust D 1968 Methods in Computational Physics, Academic Press 33
• [10] Tikhonov A N and Samarskii A A 1977 Equations of mathematical physics, Nauka
• [11] Łabuda M, González-Vázquez J, Martín F and González L 2012 Chemical Physics 400 165
• [12] Łabuda M, Tergiman Y S, Bacchus-Montabonel M-C and Sienkiewicz J E 2004 Chemical Physics Letters 394 446
• [13] Łabuda M, Tergiman Y S, Bacchus-Montabonel M-C and Sienkiewicz J E 2004 Int. J. Mol. Sci. 5 265
• [14] Hadjidimos A 2000 J. Comput. Appl. Math. 123 177

Uwagi

PL

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2018).