A combined simulated annealing and quasi-Newton-like conjugate-gradient method for determining the structure of mixed argon-xenon clusters
نویسندگان
چکیده
This paper shows how various limited-memory quasi-Newton large-scale unconstrained minimization methods can be used to speed up the location of global minima of potential energy surfaces related to the structures of mixed Ar-Xe clusters. Both a simulated annealing method and a finitetemperature lattice-based Monte Carlo method are accelerated by the various quasi-Newton limitedmemory methods which are then compared for computational efficiency.
منابع مشابه
A combined conjugate-gradient quasi-Newton minimization algorithm
Although quasi-Newton algorithms generally converge in fewer iterations than conjugate gradient algorithms, they have the disadvantage of requiring substantially more storage. An algorithm will be described which uses an intermediate (and variable) amount of storage and which demonstrates convergence which is also intermediate, that is, generally better than that observed for conjugate gradient...
متن کاملOptimization of Transient Heater Settings to Provide Spatially Uniform Heating in Manufacturing Processes Involving Radiant Heating
This article presents an optimization methodology for finding the heater settings that provide spatially uniform transient heating in manufacturing processes involving radiant heating. Equations governing the transient temperature and temperature sensitivity distributions over the product are first derived using an infinitesimal-area technique and then solved numerically to calculate the object...
متن کاملStructure of 55-atom bimetallic clusters
We studied the structure of bimetallic clusters with 55 atoms having the basic geometry of a Mackay icosahedron. The energy of the clusters is calculated as a sum of pairwise Morse functions, which is a purely covalent term, plus the electrostatic energy of screened atomic charges obtained through the electronegativity equalization (EE) method. The parameters De, Re, and ae of the Morse functio...
متن کاملTwo Settings of the Dai-Liao Parameter Based on Modified Secant Equations
Following the setting of the Dai-Liao (DL) parameter in conjugate gradient (CG) methods, we introduce two new parameters based on the modified secant equation proposed by Li et al. (Comput. Optim. Appl. 202:523-539, 2007) with two approaches, which use an extended new conjugacy condition. The first is based on a modified descent three-term search direction, as the descent Hest...
متن کاملProbabilistic Interpretation of Linear Solvers
This paper proposes a probabilistic framework for algorithms that iteratively solve unconstrained linear problems Bx = b with positive definite B for x. The goal is to replace the point estimates returned by existing methods with a Gaussian posterior belief over the elements of the inverse of B, which can be used to estimate errors. Recent probabilistic interpretations of the secant family of q...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Computers & Chemistry
دوره 14 شماره
صفحات -
تاریخ انتشار 1990