Related papers: Accelerated density matrix expansions for Born-Opp…
We achieve a quantum speed-up of fully polynomial randomized approximation schemes (FPRAS) for estimating partition functions that combine simulated annealing with the Monte-Carlo Markov Chain method and use non-adaptive cooling schedules.…
Large language models (LLMs) have been widely applied but face challenges in efficient inference. While quantization methods reduce computational demands, ultra-low bit quantization with arbitrary precision is hindered by limited GPU Tensor…
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a…
An accelerated boundary integral method for Stokes flow of a suspension of deformable particles is presented for an arbitrary domain and implemented for the important case of a planar slit geometry. The computational complexity of the…
Dedicated hardware accelerators are suitable for parallel computational tasks. Moreover, they have the tendency to accept inexact results. These hardware accelerators are extensively used in image processing and computer vision…
The eigenvalue density of a matrix plays an important role in various types of scientific computing such as electronic-structure calculations. In this paper, we propose a quantum algorithm for computing the eigenvalue density in a given…
Density Matrix Exponentiation is a technique for simulating Hamiltonian dynamics when the Hamiltonian to be simulated is available as a quantum state. In this paper, we present a natural analogue to this technique, for simulating Markovian…
Autoresonant phase-locking of the plasma wakefield to the beat frequency of two driving lasers offers advantages over conventional wakefield acceleration methods, since it requires less demanding laser parameters and is robust to variations…
This paper deals with simultaneously fast and in-place algorithms for formulae where the result has to be linearly accumulated: some output variables are also input variables, linked by a linear dependency. Fundamental examples include the…
In this dissertation, a fully object-oriented, fully relativistic, multi-dimensional Particle-In-Cell code was developed and applied to answer key questions in plasma-based accelerator research. The simulations increase the understanding of…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
This paper discusses new simulation algorithms for stochastic chemical kinetics that exploit the linearity of the chemical master equation and its matrix exponential exact solution. These algorithms make use of various approximations of the…
Reduced-order simulation is an emerging method for accelerating physical simulations with high DOFs, and recently developed neural-network-based methods with nonlinear subspaces have been proven effective in diverse applications as more…
This paper presents two different efficiency-enhancement techniques for probabilistic model building genetic algorithms. The first technique proposes the use of a mutation operator which performs local search in the sub-solution…
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…
The matrix formation associated to high-order discretizations is known to be numerically demanding. Based on the existing procedure of interpolation and lookup, we design a multiscale assembly procedure to reduce the exorbitant assembly…
We propose and detail a multi-step analytical procedure, based on an improved fully relativistic plane model for Laser Wake Field Acceleration, to tailor the initial density of a cold diluted plasma to the laser pulse profile, so as to…
The direct and indirect boundary element methods, accelerated via the fast multipole method, are applied to numerical simulation of room acoustics for large rooms of volume $\sim 150$ $m^{3}$ and frequencies up to 5 kHz on a workstation. As…
While several numerical techniques are available for predicting the dynamics of non-Markovian open quantum systems, most struggle with simulations for very long memory and propagation times, e.g., due to superlinear scaling with the number…
Methods for quantifying the effects of uncertainties in hyperbolic problems can be divided into intrusive and non-intrusive techniques. Non-intrusive methods allow the usage of a given deterministic solver in a black-box manner, while being…