When a minimum on the potential energy surface is surrounded by multiple saddle points with similar energy barriers, the transition pathways with greater prefactors are more important than those that have similar energy barriers but smaller prefactors. In this paper, we present a theoretical formulation for the prefactors, computing the probabilities for transition paths from a minimum to its s...

This work targets the automated minimum-energy optimization of Quantized Neural Networks (QNNs) networks using low precision weights and activations. These networks are trained from scratch at an arbitrary fixed point precision. At iso-accuracy, QNNs using fewer bits require deeper and wider network architectures than networks using higher precision operators, while they require less complex ar...

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Deflection analysis of a simply supported microbeam subjected to a concentrated load at the middle is investigated on the basis of a shear deformable beam theory and non-classical theory. Effects of shear deformation and small size are taken into consideration by hyperbolic shear deformable beam theory and modified strain gradient theory, respectively. The governing differential equations and c...

Using principle of minimum total potential energy approach in conjunction with Rayleigh-Ritz method, the electro-thermo-mechanical axial buckling behavior of piezoelectric polymeric cylindrical shell reinforced with double-walled boron-nitride nanotube (DWBNNT) is investigated. Coupling between electrical and mechanical fields are considered according to a representative volume element (RVE)-ba...

The scaling properties of the soft-sphere potential allow the derivation of an exact expression for the pressure of a frozen liquid, i.e., the pressure corresponding to configurations which are local minima in its multidimensional potential energy landscape. The existence of such a relation offers the unique possibility for testing the recently proposed extension of the liquid free energy to gl...