Related papers: An orthogonalization-free parallelizable framework…
Variational phase-field models of brittle fracture pose a local constrained minimization problem of a non-convex energy functional. In the discrete setting, the problem is most often solved by alternate minimization, exploiting the separate…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
Structural learning, a method to estimate the parameters for discrete energy minimization, has been proven to be effective in solving computer vision problems, especially in 3D scene parsing. As the complexity of the models increases,…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
We present two parallel optimization algorithms for a convex function $f$. The first algorithm optimizes over linear inequality constraints in a Hilbert space, $\mathbb H$, and the second over a non convex polyhedron in $\mathbb R^n$. The…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
This work presents a machine learning approach to optimize the energy efficiency (EE) in a multi-cell wireless network. This optimization problem is non-convex and its global optimum is difficult to find. In the literature, either simple…
The characterization of the global maximum of energy efficiency (EE) problems in wireless networks is a challenging problem due to the non-convex nature of investigated problems in interference channels. The aim of this work is to develop a…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
Currently, many ab initio codes are being prepared for exascale computing. A first and important step is to significantly improve the efficiency of existing implementations by devising better algorithms that can accomplish the same tasks…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We introduce a robust optimization method for flip-free distortion energies used, for example, in parametrization, deformation, and volume correspondence. This method can minimize a variety of distortion energies, such as the symmetric…
As multicore systems continue to gain ground in the High Performance Computing world, linear algebra algorithms have to be reformulated or new algorithms have to be developed in order to take advantage of the architectural features on these…
The issue of computing (co)homology generators of a cell complex is gaining a pivotal role in various branches of science. While this issue can be rigorously solved in polynomial time, it is still overly demanding for large scale problems.…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
The recent rise of Large Language Models (LLMs) has revolutionized the deep learning field. However, the desire to deploy LLMs on edge devices introduces energy efficiency and latency challenges. Recurrent LLM (R-LLM) architectures have…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
We address the total Lagrangian finite element implementation of the Flory-Rehner free-energy function in the framework of a hyperelastic material model. We explicitly give all the equations required to implement this material model in an…
While orthogonalization exists in current dimensionality reduction methods in spectral clustering on undirected graphs, it does not scale in parallel computing environments. We propose four orthogonalization-free methods for spectral…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…