An inversion-relaxation approach for sampling stationary points of spin model Hamiltonians

Journal Article · Wed May 21 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4875697· OSTI ID:22254847

Hughes, Ciaran ^[1]; Mehta, Dhagash ^[2]

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1. The Department of Applied Mathematics and Theoretical Physics, The University of Cambridge, Clarkson Road, Cambridge CB3 0EH (United Kingdom)
2. Department of Mathematics, North Carolina State University, Raleigh, North Carolina 27695 (United States)

Sampling the stationary points of a complicated potential energy landscape is a challenging problem. Here, we introduce a sampling method based on relaxation from stationary points of the highest index of the Hessian matrix. We illustrate how this approach can find all the stationary points for potentials or Hamiltonians bounded from above, which includes a large class of important spin models, and we show that it is far more efficient than previous methods. For potentials unbounded from above, the relaxation part of the method is still efficient in finding minima and transition states, which are usually the primary focus of attention for atomistic systems.

• OSTI ID: 22254847
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 19; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
HAMILTONIANS
POTENTIAL ENERGY
RELAXATION
SAMPLING
SPIN