相关论文: libMBD: A general-purpose package for scalable qua…
We describe a methodology for designing efficient parallel and distributed scientific software. This methodology utilizes sequences of mechanizable algebra--based optimizing transformations. In this study, we apply our methodology to the…
We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the rigid-body constraints are to thermalize…
This paper presents key enhancements to our previous work~\cite{naghmouchi2024mixed} on a hybrid Benders decomposition (HBD) framework for solving mixed integer linear programs (MILPs). In our approach, the master problem is reformulated as…
Multivariate partial fractioning is a powerful tool for simplifying rational function coefficients in scattering amplitude computations. Since current research problems lead to large sets of complicated rational functions, performance of…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
Fault-tolerant quantum computation critically depends on architectures uniting high encoding rates with physical implementability. Quantum low-density parity-check (qLDPC) codes, including bivariate bicycle (BB) codes, achieve dramatic…
We present enhancements to SDPB, an open source, parallelized, arbitrary precision semidefinite program solver designed for the conformal bootstrap. The main enhancement is significantly improved performance and scalability using the…
The dynamic mode decomposition (DMD) is a simple and powerful data-driven modeling technique that is capable of revealing coherent spatiotemporal patterns from data. The method's linear algebra-based formulation additionally allows for a…
In the era of the Big Data revolution, methods for the automatic discovery of regularities in large datasets are becoming essential tools in applied sciences. This article presents an open software package, named MODULO (MODal mULtiscale…
In spite of the great potential of large language models (LLMs) across various tasks, their deployment on resource-constrained devices remains challenging due to their excessive computational and memory demands. Quantization has emerged as…
The Finite Difference Time Domain (FDTD) method is a widely used numerical technique for solving Maxwell's equations, particularly in computational electromagnetics and photonics. It enables accurate modeling of wave propagation in complex…
Structure-based drug design (SBDD), which aims to generate 3D ligand molecules binding to target proteins, is a fundamental task in drug discovery. Existing SBDD methods typically treat protein as rigid and neglect protein structural change…
To alleviate the suboptimal performance of belief propagation (BP) decoding of short low-density parity-check (LDPC) codes, a plethora of improved decoding algorithms has been proposed over the last two decades. Many of these methods can be…
We report scaling results on the world's largest supercomputer of our recently developed Billions-Body Molecular Dynamics (BBMD) package, which was especially designed for massively parallel simulations of the atomic dynamics in structural…
Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely repulsive) force field parameter on temperature as well as the…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
Logic-based Benders decomposition (LBBD) is a substantial generalization of classical Benders decomposition that, in principle, allows the subproblem to be any optimization problem rather than specifically a linear or nonlinear programming…
We introduce a new method for decoding short and moderate length linear block codes with dense parity-check matrix representations of cyclic form, termed multiple-bases belief-propagation (MBBP). The proposed iterative scheme makes use of…