Zobrazeno 1 - 10
of 179
pro vyhledávání: '"Freeman, David L."'
In the present paper we identify a rigorous property of a number of tempering-based Monte Carlo sampling methods, including parallel tempering as well as partial and infinite swapping. Based on this property we develop a variety of performance measur
Externí odkaz:
http://arxiv.org/abs/1208.6190
Publikováno v:
Phys. Rev. E81:066707, 2010
The cumulant representation of the Fourier path integral method is examined to determine the asymptotic convergence characteristics of the imaginary-time density matrix with respect to the number of path variables $N$ included. It is proved that when
Externí odkaz:
http://arxiv.org/abs/1006.1641
We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. We analyze the energy landscapes of the studied systems u
Externí odkaz:
http://arxiv.org/abs/physics/0403101
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of temperature a
Externí odkaz:
http://arxiv.org/abs/cond-mat/0403568
Publikováno v:
J. Chem. Phys. 121, 10026 (2004)
In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated nickel cluster
Externí odkaz:
http://arxiv.org/abs/physics/0402086
Publikováno v:
J. Chem. Phys. 119, 12119 (2003)
Previous heat capacity estimators used in path integral simulations either have large variances that grow to infinity with the number of path variables or require the evaluation of first and second order derivatives of the potential. In the present p
Externí odkaz:
http://arxiv.org/abs/cond-mat/0307769
Publikováno v:
J. Chem. Phys 119, 10475 (2003)
We perform a thorough analysis on the choice of estimators for random series path integral methods. In particular, we show that both the thermodynamic (T-method) and the direct (H-method) energy estimators have finite variances and are straightforwar
Externí odkaz:
http://arxiv.org/abs/cond-mat/0305629
Publikováno v:
J. Chem. Phys. 118, 7321 (2003)
We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. Inherent structures and transition states are found by combinati
Externí odkaz:
http://arxiv.org/abs/cond-mat/0302111
We study the asymptotic convergence of the partial averaging method, a technique used in conjunction with the random series implementation of the Feynman-Kac formula. We prove asymptotic bounds valid for most series representations in the case when t
Externí odkaz:
http://arxiv.org/abs/cond-mat/0301525
The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to equilibriu
Externí odkaz:
http://arxiv.org/abs/physics/0003068