Related papers: Accelerating inverse Kohn-Sham calculations using …

One of the main bottlenecks in gravitational wave (GW) astronomy is the high cost of performing parameter estimation and GW searches on the fly. We propose a novel technique based on Reduced Order Quadratures (ROQs), an application and…

A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

The convergence of inexact Newton methods is studied for solving generalized equations on Riemannian manifolds by using the metric regularity property, which is also explored. Under appropriate conditions and without any additional…

Applications of reduced basis method emulators are increasing in low-energy nuclear physics because they enable fast and accurate sampling of high-fidelity calculations, enabling robust uncertainty quantification. In this paper, we develop,…

The GMRES method is used to solve sparse, non-symmetric systems of linear equations arising from many scientific applications. The solver performance within a single node is memory bound, due to the low arithmetic intensity of its…

RWKV is a modern RNN architecture with comparable performance to Transformer, but still faces challenges when deployed to resource-constrained devices. Post Training Quantization (PTQ), which is a an essential technique to reduce model size…

We establish an equivalence between two classes of methods for solving fractional diffusion problems, namely, Reduced Basis Methods (RBM) and Rational Krylov Methods (RKM). In particular, we demonstrate that several recently proposed RBMs…

The Born-Mayer-Huggins (BMH) potential, which combines Coulomb interactions with dispersion and short-range exponential repulsion, is widely used for ionic materials such as molten salts. However, large-scale molecular dynamics simulations…

This paper proposes a two-level restricted additive Schwarz (RAS) method for multiscale PDEs, built on top of a multiscale spectral generalized finite element method (MS-GFEM). The method uses coarse spaces constructed from optimal local…

Mixed-precision algorithms combine low- and high-precision computations in order to benefit from the performance gains of reduced-precision without sacrificing accuracy. In this work, we design mixed-precision Runge-Kutta-Chebyshev (RKC)…

In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…

Linear response (LR) is an important tool in the computational chemist's toolbox. It is therefore no surprise that the emergence of quantum computers has led to a quantum version, quantum LR (qLR). However, the current quantum era of…

Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement…

The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…

We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) method [arXiv:2111.06665] in electronic…

Explicit Runge--Kutta (RK) methods are susceptible to a reduction in the observed order of convergence when applied to initial-boundary value problem with time-dependent boundary conditions. We study conditions on explicit RK methods that…

In numerical simulations of many charged systems at the micro/nano scale, a common theme is the repeated solution of the Poisson-Boltzmann equation. This task proves challenging, if not entirely infeasible, largely due to the nonlinearity…

The numerical matrix Numerov algorithm is used to solve the stationary Schr\"odinger equation for central Coulomb potentials. An efficient approximation for accelerating the convergence is proposed. The Numerov method is error-prone if the…

Recovering a low rank matrix from a subset of its entries, some of which may be corrupted, is known as the robust matrix completion (RMC) problem. Existing RMC methods have several limitations: they require a relatively large number of…