Eur. Phys. J. B 4, 469-473 (1998)
https://doi.org/10.1007/s100510050404

Quantum-Monte-Carlo simulations of polyethylene

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

Corresponding author: ^a Stefan.Kreitmeier@physik.uni-regensburg.de

Received: 9 February 1998
Revised: 2 April 1998
Accepted: 23 April 1998
Published online: 15 August 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.