Optimization of SiO2 with GHA and basin hopping

Author(s):  
Antti Lahti ◽  
Ralf Östermark ◽  
Kalevi Kokko
Keyword(s):  
2014 ◽  
Vol 118 (2) ◽  
pp. 508-516 ◽  
Author(s):  
Yi-Rong Liu ◽  
Hui Wen ◽  
Teng Huang ◽  
Xiao-Xiao Lin ◽  
Yan-Bo Gai ◽  
...  

2007 ◽  
Vol 18 (08) ◽  
pp. 1351-1359 ◽  
Author(s):  
HAYDAR ARSLAN

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.


ChemPhysChem ◽  
2014 ◽  
Vol 15 (15) ◽  
pp. 3378-3390 ◽  
Author(s):  
Falk Hoffmann ◽  
Ioan Vancea ◽  
Sanjay G. Kamat ◽  
Birgit Strodel

Crystals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 40
Author(s):  
Pralok K. Samanta ◽  
Christian J. Burnham ◽  
Niall J. English

In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the reported ice polymorphs in order of energetic stability, using high-level quantum-chemical calculations, primarily in the guise of sophisticated Density-Functional Theory (DFT) approaches. In the absence of applied pressure, ice Ih is predicted to be energetically more stable than ice Ic, and TIP4P-predicted results and ranking compare well with the results obtained from DFT calculations. However, perhaps not unexpectedly, the deviation between TIP4P- and DFT-calculated results increases with applied external pressure.


2020 ◽  
Vol 10 (3) ◽  
pp. 1067
Author(s):  
Panagiotis Oikonomou ◽  
Stylianos Pappas

In this paper a microscopic, non-discrete, mathematical model based on stigmergy for predicting the nodal aggregation dynamics of decentralized, autonomous robotic swarms is proposed. The model departs from conventional applications of stigmergy in bioinspired path-finding optimization, serving as a dynamic aggregation algorithm for nodes with limited or no ability to perform discrete logical operations, aiding in agent miniaturization. Time-continuous simulations were developed and carried out where nodal aggregation efficiency was evaluated using the following metrics: time to aggregation equilibrium, agent spatial distribution within aggregate (including average inter-nodal distance, center of mass of aggregate deviation from target), and deviation from target agent number. The system was optimized using cost minimization of the above factors through generating a random set of cost datapoints with varying initial conditions (number of aggregates, agents, field dimensions, and other specific agent parameters) where the best-fit scalar field was obtained using a random forest ensemble learning strategy and polynomial regression. The scalar cost field global minimum was obtained through basin-hopping with L-BFGS-B local minimization on the scalar fields obtained through both methods. The proposed optimized model describes the physical properties that non-digital agents must possess so that the proposed aggregation behavior emerges, in order to avoid discrete state algorithms aiming towards developing agents independent of digital components aiding to their miniaturization.


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