scholarly journals Many-body calculations of low-energy eigenstates in magnetic and periodic systems with self-healing diffusion Monte Carlo: Steps beyond the fixed phase

2012 ◽  
Vol 136 (20) ◽  
pp. 204101 ◽  
Author(s):  
Fernando Agustín Reboredo
Keyword(s):  
Monte Carlo ◽  
Low Energy ◽  
Periodic Systems ◽  
Self Healing ◽  
Many Body ◽  
Diffusion Monte Carlo ◽  
Energy Eigenstates ◽  
Fixed Phase

GLOBAL MINIMA FOR PdN (N = 5–80) CLUSTERS DESCRIBED BY SUTTON–CHEN POTENTIAL

2007 ◽  
Vol 18 (08) ◽  
pp. 1351-1359 ◽  
Author(s):  
HAYDAR ARSLAN
Keyword(s):  
Monte Carlo ◽  
Energy Surface ◽  
Central Atom ◽  
Low Energy ◽  
Global Minima ◽  
Many Body ◽  
Pd Clusters ◽  
Body Potential ◽  
Basin Hopping ◽  
Theoretical Results

The structure and energetics of Pd N (N = 5–80) clusters have been studied extensively by a Monte Carlo method based on Sutton–Chen many-body potential. The basin-hopping algorithm is used to find the low-energy minima on the potential energy surface for each nuclearity. A variety of structure types (icosahedral, decahedral and fcc closed-packed) are observed for Pd clusters. Some of the icosahedral global minima do not have a central atom. The resulting structures have been compared with the previous theoretical results.

scholarly journals A FOURTH ORDER DIFFUSION MONTE CARLO ALGORITHM FOR SOLVING QUANTUM MANY-BODY PROBLEMS

2001 ◽  
Vol 15 (10n11) ◽  
pp. 1752-1755 ◽  
Author(s):  
H. A. FORBERT ◽  
S. A. CHIN
Keyword(s):  
Monte Carlo ◽  
Fourth Order ◽  
Planck Equation ◽  
Monte Carlo Algorithm ◽  
Bulk Liquid ◽  
Many Body ◽  
Diffusion Monte Carlo ◽  
Step Size ◽  
Wide Range ◽  
Gaussian Random Walk

We derive a fourth-order diffusion Monte Carlo algorithm for solving quantum many-body problems. The method uses a factorization of the imaginary time propagator in terms of the usual local energy E and Langevin operators L as well as an additional pseudo-potential consisting of the double commutator [EL, [L, EL]]. A new factorization of the propagator of the Fokker-Planck equation enables us to implement the Langevin algorithm to the necessary fourth order. We achieve this by the addition of correction terms to the drift steps and the use of a position-dependent Gaussian random walk. We show that in the case of bulk liquid helium the systematic step size errors are indeed fourth order over a wide range of step sizes.

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