Related papers: Quantum Chemistry for Solvated Molecules on Graphi…
Graphical processing units (GPUs) promise to revolutionize scientific computing in the near future. Already, they allow almost real-time integration of simplified numerical models of cardiac tissue dynamics. However, the integration methods…
Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in physical space. The…
Differentiable model predictive control (MPC) offers a powerful framework for combining learning and control. However, its adoption has been limited by the inherently sequential nature of traditional optimization algorithms, which are…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
This manuscript presents the Quantum Finite Element Method (Q-FEM) developed for use in noisy intermediate-scale quantum (NISQ) computers and employs the variational quantum linear solver (VQLS) algorithm. The proposed method leverages the…
Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a fully-functional and efficient package for…
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other…
Linear solvers are key components in any software platform for scientific and engineering computing. The solution of large and sparse linear systems lies at the core of physics-driven numerical simulations relying on partial differential…
The complexity of combustion simulations demands the latest high-performance computing tools to accelerate its time-to-solution results. A current trend on HPC systems is the utilization of CPUs with SIMD or vector extensions to exploit…
This paper focuses on the parallel implementation of a direct $N$-body method~(particle-particle algorithm) and the application of multiple GPUs for galactic dynamics simulations. Application of a hybrid OpenMP-CUDA technology is considered…
A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…
The Particle-In-Cell (PIC) method is a computational technique widely used in plasma physics to model plasmas at the kinetic level. In this work, we present our effort to prepare the semi-implicit energy-conserving PIC code ECsim for…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
Several cellular activities, such as directed cell migration, are coordinated by an intricate network of biochemical reactions which lead to a polarised state of the cell, in which cellular symmetry is broken, causing the cell to have a…
The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several…
The miniaturization of transistors down to 5nm and beyond, plus the increasing complexity of integrated circuits, significantly aggravate short channel effects, and demand analysis and optimization of more design corners and modes.…
Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…