Related papers: A Parallel Iterative Method for Computing Molecula…
Nonlinear computation is essential for a wide range of information processing tasks, yet implementing nonlinear functions using optical systems remains a challenge due to the weak and power-intensive nature of optical nonlinearities.…
Spatial coupling is utilized to improve the performance of iterative channel estimation, multiuser detection, and decoding for multiple-input multiple-input (MIMO) bit-interleaved coded modulation (BICM). Coupling is applied to both coding…
Boundary value problems involving elliptic PDEs such as the Laplace and the Helmholtz equations are ubiquitous in mathematical physics and engineering. Many such problems can be alternatively formulated as integral equations that are…
Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to…
In this paper, we present a parallel higher-order boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. In our method, a well-posed boundary integral formulation is used to ensure the fast convergence of Krylov…
A new fast multipole formulation for solving elliptic difference equations on unbounded domains and its parallel implementation are presented. These difference equations can arise directly in the description of physical systems, e.g.…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
In this paper we propose an approach for solving systems of nonlinear equations without computing function derivatives. Motivated by the application area of tomographic absorption spectroscopy, which is a highly-nonlinear problem with…
In this work we present a derivation of the real-time time-dependent orbital-optimized M{\o}ller-Plesser TDOMP2 and its biorthogonal companion, time-dependent non-orthogonal OMP2 (TDNOMP2), theory starting from the time-dependent…
This paper presents a fast high-order method for the solution of two-dimensional problems of scattering by penetrable inhomogeneous media, with application to high-frequency configurations containing (possibly) discontinuous refractivities.…
We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…
The development of multicore architectures supporting parallel data processing has led to a paradigm shift, which affects communication systems significantly. This article provides a scalable parallel approach of an iterative LDPC decoder,…
Iterative processing is widely adopted nowadays in modern wireless receivers for advanced channel codes like turbo and LDPC codes. Extension of this principle with an additional iterative feedback loop to the demapping function has proven…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT…
An numerical iterative framework for global modal stability analysis of compressible flows using a parallel environment is presented. The framework uses a matrix-free implementation to allow computations of large scale problems. Various…
An emission tomography of laser-induced plasmas employed in the laser induced breakdown spectroscopy (LIBS) requires long signal integration times during which the plasma cannot be considered stationary. To reduce the integration time, it…
Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…
In this paper, we propose a new coded computing technique called "substitute decoding" for general iterative distributed computation tasks. In the first part of the paper, we use PageRank as a simple example to show that substitute decoding…
Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use…
Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and trajectory post-processing for inclusion of vibronic…