Avirup Sircar | Searcharxiv

arXiv2026

Large-scale pseudopotential density functional theory calculations using orthogonalized enriched finite element basis

We present an efficient and scalable computational framework for pseudopotential Kohn-Sham density functional theory (KS-DFT) calculations using an enriched finite element (EFE) basis. The EFE basis is formed by augmenting the classical finite element (CFE) basis with compact atom-centered functions, which we term enrichment functions. The key idea is to combine the completeness of a finite element basis with the efficiency of an atom-centered basis. We orthogonalize the enrichment functions with respect to the underlying CFE basis to simultaneously improve the conditioning of the EFE basis and the efficiency of evaluating the inverse of the overlap matrix. To efficiently solve the Kohn-Sham eigenvalue problem, we employ a residual-based Chebyshev subspace iteration approach that is tolerant to approximations in the evaluation of the inverse of the overlap matrix. We demonstrate the accuracy of the framework as compared to the widely available DFT packages. For benchmark non-periodic calculations, ranging up to 39,083 electrons, the EFE basis offers a $5-7\times$ reduction in degrees of freedom over the CFE basis. As a result of this, EFE achieves a $5-9\times$ reduction in computational cost over the CFE basis. The EFE basis also provides a $4-5\times$ reduction in the required memory compared to the CFE basis, thus allowing for optimal utilization of computational resources. Finally, we demonstrate that the EFE basis affords good parallel scalability. Overall, the EFE basis offers a systematically convergent, fast, scalable, resource-efficient basis for pseudopotential DFT calculations.

cond-mat.mtrl-sci↗

arXiv2019

A simple generalization of Prandtl-Tomlinson model to study nanoscale rolling friction

Prandtl-Tomlinson (PT) model has been very successful in explaining nanoscale friction in a variety of situations. However, the simplistic PT model, on account of having a point mass being dragged across a sinusoidal force field, cannot be used for studying rolling friction at nanoscales. In this manuscript, we generalize the PT model as a collection of point particles arranged in a circle of radius $R$. The resulting ``rigid body'' is driven in a composite force field by a moving spring (of stiffness $k$) connected to the center of mass of the rigid body in presence of damping. The force field is a product of the familiar sinusoidal function used in the PT model with a parametrically controlled ($λ$) exponentially varying function that is dependent on the vertical coordinates of the particles. Our generalized model degenerates to the standard PT model if $R \ll 1$ and $λ\to 0$. With $R \sim 1$ and $λ\to 0$, the model undergoes a transition from sticky dynamics to smooth dynamics as $k$ is increased to a critical value. The analytical expression agrees well with the simulation results. Similar analytical expressions have been derived for $ λ\neq 0$ as well. In this scenario, the sticky dynamics is experienced in both $x$ and $y$ directions, and our numerical results agree with the analytical solution for $x$ direction. The dynamics, investigated numerically for the general case of $R \sim 1$ and $λ\neq 0$, reveals several interesting aspects of nanoscale tribology including the regimes where energy dissipation due to friction is minimum. Further the results from our proposed model are in qualitative agreement with those from MD simulations as well. We believe that the simplicity of our model along with its similarity to the PT model may make it a popular tool for analyzing complicated nanotribological regimes.

cond-mat.stat-mech↗