Related papers: Computing localized representations of the kohn-sh…

Physically-motivated and mathematically robust atom-centred representations of molecular structures are key to the success of modern atomistic machine learning (ML) methods. They lie at the foundation of a wide range of methods to predict…

This paper investigates the problems large-scale distributed composite convex optimization, with motivations from a broad range of applications, including multi-agent systems, federated learning, smart grids, wireless sensor networks,…

Many computer vision problems (e.g., camera calibration, image alignment, structure from motion) are solved with nonlinear optimization methods. It is generally accepted that second order descent methods are the most robust, fast, and…

The Stochastic Weighted Particle Method (SWPM) of Rjasanow and Wagner is a generalization of the Direct Simulation Monte Carlo method for computing the probability density function of the velocities of a system of interacting particles for…

The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…

The Stochastic Weighted Particle Method (SWPM) is a Monte Carlo technique developed by Rjasanow and Wagner that generalizes Bird's Direct Simulation Monte Carlo (DSMC) method for solving the Boltzmann equation. To reduce computational cost…

This paper presents a new method capable of reconstructing datasets with great precision and very low computational cost using a novel variant of the singular value decomposition (SVD) algorithm that has been named low-cost SVD (lcSVD).…

We present a quantum computing algorithm for the smoothed particle hydrodynamics (SPH) method. We use a normalization procedure to encode the SPH operators and domain discretization in a quantum register. We then perform the SPH summation…

Various SDF-based neural implicit surface reconstruction methods have been proposed recently, and have demonstrated remarkable modeling capabilities. However, due to the global nature and limited representation ability of a single network,…

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

The Harrow-Hassidim-Lloyd (HHL) algorithm is a quantum algorithm for solving systems of linear equations that, in principle, offers an exponential improvement in scaling with the system size compared to classical approaches. In this work,…

Modeling the localized intensive deformation in a damaged solid requires highly refined discretization for accurate prediction, which significantly increases the computational cost. Although adaptive model refinement can be employed for…

Scalable characterization of quantum processors is crucial for mitigating noise and imperfections. While randomized measurement protocols enable efficient access to local observables, inferring a globally consistent description of…

Cellular manufacturing (CM) is an approach that includes both flexibility of job shops and high production rate of flow lines. Although CM provides many benefits in reducing throughput times, setup times, work-in-process inventories but the…

The detection and characterization of filamentary structures in the cosmic web allows cosmologists to constrain parameters that dictates the evolution of the Universe. While many filament estimators have been proposed, they generally lack…

Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…

Incoherent k-space undersampling and deep learning-based reconstruction methods have shown great success in accelerating MRI. However, the performance of most previous methods will degrade dramatically under high acceleration factors, e.g.,…

Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…