Search for stationary points on surfaces

Structural transitions and global minima of sodium chloride clusters

“…Steps are taken directly between minima [17,19,20], thus allowing large distances on the PES to be traversed. To do this, we first find a transition state connected to the current minimum using the eigenvector-following technique [21][22][23][24][25][26]. We then calculate the corresponding rearrangement mechanism and thereby obtain the new minimum.…”

“…N = 16,20,25,27). One of the more unusual structures is the (NaCl) 24 Cl − global minimum for the Welch potential. It has threefold symmetry with a trigonal bipyramid in the middle containing three (equatorial) Na + ions and two (axial) Cl − ions.…”

Comparison of embedded atom method potentials for small aluminium cluster simulations

“…For the EAM-based methods, geometry optimization was performed using the BroydenFletcher-Goldfarb-Shanno (BFGS) minimizer [29] until the forces fell below 0.1 eV/Å, after which the rational functional optimization (RFO) method [30] DFT calculations were performed using DMol 3 [8,9] with the Perdew-Burke-Ernzerhof (PBE) functional [31,32] and a double numerical polarized (DNP) basis set, giving a proper description of Al atoms [33]. This method has been well validated in previous studies on Al clusters [11,7,10].…”

Taming the rugged landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures

“…To reduce the chance we miss particular local or global minima, we monitor the number of times individual inherent structures are found and demand that each of the N IS inherent structures be located a minimum number of times ͑at least 10͒ before we terminate our search. Once we are satisfied we have located the relevant inherent structures, transition states linking these stable minima are obtained using the eigenvector following methods outlined by Cerjan and Miller 36 and further developed by Simons et al, [37][38][39] Jordan et al, 35 and Wales. 40 Finally, with the requisite inherent structures and barriers in hand, we perform a disconnectivity analysis using methods outlined by Czerminski and Elber, 11 Becker and Karplus, 12 and Miller et al 13 …”