Related papers: A Parallel Iterative Method for Computing Molecula…
In diffusion models, samples are generated through an iterative refinement process, requiring hundreds of sequential model evaluations. Several recent methods have introduced approximations (fewer discretization steps or distillation) to…
We present a parallel implicit-explicit time integration scheme for the advection-diffusion-reaction systems arising from the equations governing low-Mach number combustion with complex chemistry. Our strategy employs parallelization across…
We propose and analyze a non-iterative domain decomposition integrator for the linear acoustic wave equation. The core idea is to combine an implicit Crank-Nicolson step on spatial subdomains with a local prediction step at the subdomain…
Full-wave 3D electromagnetic simulations of complex planar devices, multilayer interconnects, and chip packages are presented for wide-band frequency-domain analysis using the finite difference integration technique developed in the PETSc…
The linear absorption spectrum of J and H molecular aggregates is studied using the time-dependent Dirac-Frenkel variational principle (TDVP) with the multi-Davydov D2 (mD2) trial wavefunction (Ansatz). Both the electronic and vibrational…
We propose a scheme for calculation of linear optical response of current-carrying molecular junctions for the case when electronic tunneling through the junction is much faster than characteristic time of external laser field. We discuss…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
Markov Chain Monte Carlo (MCMC) algorithms are essential tools in computational statistics for sampling from unnormalised probability distributions, but can be fragile when targeting high-dimensional, multimodal, or complex target…
We develop an improved phase calibration method of a reflective spatial light modulator (SLM) using interferometry by employing novel phase masks. We generate the optimised phase masks by using Iterative Fourier Transform Algorithm (IFTA)…
This paper presents the first parallel implementation of the novel "Interpolated Factored Green Function" (IFGF) method introduced recently for the accelerated evaluation of discrete integral operators arising in wave scattering and other…
We develop a multi-dimensional, parallelized domain decomposition strategy (DDC) for mass-transfer particle tracking (MTPT) methods. These methods are a type of Lagrangian algorithm for simulating reactive transport and are able to be…
Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
The general scheme of two-level parallelization (TLP) for direct simulation Monte Carlo of unsteady gas flows on shared memory multiprocessor computers has been described. The high efficient algorithm of parallel independent runs is used on…
We present a fourth-order finite-volume algorithm in space and time for low Mach number reacting flow with detailed kinetics and transport. Our temporal integration scheme is based on a multi-implicit spectral deferred correction (MISDC)…
We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The…
The generation speed of LLMs are bottlenecked by autoregressive decoding, where tokens are predicted sequentially one by one. Alternatively, diffusion large language models (dLLMs) theoretically allow for parallel token generation, but in…
In this paper, we address the inverse problem of fast, stable, and high-quality wavefront reconstruction from pyramid wavefront sensor data for Adaptive Optics systems on Extremely Large Telescopes. For solving the indicated problem we…
Purpose: To introduce a novel deep learning based approach for fast and high-quality dynamic multi-coil MR reconstruction by learning a complementary time-frequency domain network that exploits spatio-temporal correlations simultaneously…
We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We employ the short iterative Lanczos (SIL) method as the…