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
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1998
