Springer LINK: The European Physical Journal B - Abstract Volume 4 Issue 4 (1998) pp 469-473

The European Physical Journal B

ISSN: 1434-6028 (printed version)
ISSN: 1434-6036 (electronic version)

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Abstract Volume 4 Issue 4 (1998) pp 469-473

Quantum-Monte-Carlo simulations of polyethylene

W. Michalke, S. Kreitmeier (a)

Universität Regensburg, Institut für Experimentelle und Angewandte Physik, 93040 Regensburg, Germany

Received: 9 February 1998 / Revised: 2 April 1998 / Accepted: 23 April 1998

Abstract: The diffusion Quantum-Monte-Carlo method of solving the Schrödinger equation is applied to the vibrational ground state of a polyethylene molecule. The results for the ground state energy show good agreement with normal mode analysis. In addition to stretching, bending and torsional interaction van-der-Waals interaction is applied to a single chain showing a decrease of the energy of 5%. The decrease for a polyethylene system of 5 chains with 10 atoms per molecule at the positions of a unit cell is determined to be 4.8% per molecule. Finally first steps towards simulating excited states were performed.

PACS. 03.67.Lx Quantum computation - 36.20.-r Macromolecules and polymer molecules - 83.20.Jp Computer simulation

(a) email: Stefan.Kreitmeier@physik.uni-regensburg.de

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