Related papers: Low-Scaling algorithms for $GW$ and constrained ra…

We develop a fast and scalable numerical approach to solve Wasserstein gradient flows (WGFs), particularly suitable for high-dimensional cases. Our approach is to use general reduced-order models, like deep neural networks, to parameterize…

The General Spectral Modeling (GSM) code employs the quasi-static approximation, a standard, low-density methodology that assumes the ionization balance is separable from a determination of the excited-state populations that give rise to…

In this paper a local approximation method on the sphere is presented. As interpolation scheme we consider a partition of unity method, such as the modified spherical Shepard's method, which uses zonal basis functions (ZBFs) plus spherical…

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…

We introduce the discrete version of the Hutchinson--Barnsley theory providing algorithms to approximate the Hutchinson measure for iterated function systems (IFS) and generalized iterated function systems (GIFS) complementing the discrete…

We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…

Implicit particle filtering is a sequential Monte Carlo method for data assim- ilation, designed to keep the number of particles manageable by focussing attention on regions of large probability. These regions are found by min- imizing, for…

The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…

We consider the problem of inference for nonlinear, multivariate diffusion processes, satisfying It\^o stochastic differential equations (SDEs), using data at discrete times that may be incomplete and subject to measurement error. Our…

We propose a parametric sampling strategy for the reduction of large-scale PDE systems with multidimensional input parametric spaces by leveraging models of different fidelity. The design of this methodology allows a user to adaptively…

Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

Particle filtering methods can be applied to estimation problems in discrete spaces on bounded domains, to sample from and marginalise over unknown hidden states. As in continuous settings, problems such as particle degradation can arise:…

In this work, we develop an adaptive algorithm for the efficient numerical solution of the minimum compliance problem in topology optimization. The algorithm employs the phase field approximation and continuous density field. The adaptive…

The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be…

Radial basis function generated finite difference (RBF-FD) methods for PDEs require a set of interpolation points which conform to the computational domain $\Omega$. One of the requirements leading to approximation robustness is to place…

This paper presents and analyzes a parallelizable iterative procedure based on domain decomposition for primal-dual weak Galerkin (PDWG) finite element methods applied to the Poisson equation. The existence and uniqueness of the PDWG…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…

In this work, we propose a novel low-complexity reduced-rank scheme and consider its application to linear interference suppression in direct-sequence ultra-wideband (DS-UWB) systems. Firstly, we investigate a generic reduced-rank scheme…