arXiv subjects

Shantanu Roy

Publications and source records attributed to Shantanu Roy.

5 recordsLinked to original sources

arXiv2020

Can Minkowski tensors of a porous microstructure characterize its permeability?

We show that the permeability of porous media can be reliably predicted from the Minkowski tensors (MTs) describing the pore microstructure geometry. To this end, we consider a large number of simulations of flow through periodic unit cells containing complex shaped obstacles. The prediction is achieved by training a deep neural network (DNN) using the simulation data with the MT elements as attributes. The obtained predictions allow for the conclusion that MTs of the pore microstructure contain sufficient information to determine the permeability, although the functional relation between the MTs and the permeability could be complex to determine.

physics.flu-dyn↗

arXiv2014

Stabilized Quasi-Newton Optimization of Noisy Potential Energy Surfaces

Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient, but also very reliable. Unfortunately computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a sever problem to the stability of efficient optimization methods like the limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.

physics.comp-ph↗

arXiv2009

The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods

The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to the well known accuracy of DFT methods for geometric ground states and metastable configurations we find that DFT methods give a similar accuracy for transition states and thus a good overall description of the energy landscape. On the other hand, force fields give a very poor description of the landscape that are in most cases too rugged and contain many fake local minima and saddle points or ones that have the wrong height.

physics.comp-ph↗

arXiv2008

The performance of Minima Hopping and Evolutionary Algorithms for cluster structure prediction

We compare Evolutionary Algorithms with Minima Hopping for global optimization in the field of cluster structure prediction. We introduce a new {\em average offspring} recombination operator and compare it with previously used operators. Minima Hopping is improved with a {\em softening} method and a stronger feedback mechanism. Test systems are atomic clusters with Lennard-Jones interaction as well as silicon and gold clusters described by force fields. The improved Minima Hopping is found to be well-suited to all these homoatomic problems. The evolutionary algorithm is more efficient for systems with compact and symmetric ground states, including LJ$_{150}$, but it fails for systems with very complex energy landscapes and asymmetric ground states, such as LJ$_{75}$ and silicon clusters with more than 30 atoms. Both successes and failures of the evolutionary algorithm suggest ways for its improvement.

cond-mat.other↗

arXiv2007

A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization

The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics trajectories that in general do not cross the dividing surface between the initial and the final local minima at the exact transition state. Our molecular dynamics Bell-Evans-Polanyi principle states that low energy molecular dynamics trajectories are more likely to lead into the basin of attraction of a low energy local minimum than high energy trajectories. In the context of global optimization schemes based on molecular dynamics our molecular dynamics Bell-Evans-Polanyi principle implies that using low energy trajectories one needs to visit a smaller number of distinguishable local minima before finding the global minimum than when using high energy trajectories.

physics.comp-ph↗