Simulation of Si clusters via Langevin molecular dynamics with quantum forces
- 11 May 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 68 (19) , 2956-2959
- https://doi.org/10.1103/physrevlett.68.2956
Abstract
We present a dynamical-stochastic scheme to determine from first principles the structure of low-symmetry atomic systems. The method is based on Langevin molecular-dynamics and quantum-mechanical interactions derived from self-consistent local-density-functional calculations. It can be used for insulating as well as metallic and charged systems. Here we examine small neutral and charged Si clusters, and show that the ground-state structures can be efficiently obtained with this approach.Keywords
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