Related papers: Optimized Parallelization of Boundary Integral Poi…
Selected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations that replicate the configuration interaction (CI) vector…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
Bayesian Optimization (BO) is a surrogate-assisted global optimization technique that has been successfully applied in various fields, e.g., automated machine learning and design optimization. Built upon a so-called infill-criterion and…
Real-time trajectory optimization for nonlinear constrained autonomous systems is critical and typically performed by CPU-based sequential solvers. Specifically, reliance on global sparse linear algebra or the serial nature of dynamic…
We present new algorithms for the parallelization of Eulerian-Lagrangian interaction operations in the immersed boundary method. Our algorithms rely on two well-studied parallel primitives: key-value sort and segmented reduce. The use of…
We develop a Monte Carlo wave function algorithm for the quantum linear Boltzmann equation, a Markovian master equation describing the quantum motion of a test particle interacting with the particles of an environmental background gas. The…
Modeling of biomolecular systems plays an essential role in understanding biological processes, such as ionic flow across channels, protein modification or interaction, and cell signaling. The continuum model described by the…
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…
This research addresses the numerical simulation of the Boltzmann transport equation for semiconductor devices by proposing a multidimensional self-adaptive numerical simulation framework. This framework is applied to two important…
Discrete variational methods show excellent performance in numerical simulations of different mechanical systems. In this paper, we introduce an iterative procedure for the solution of discrete variational equations for boundary value…
The Gyrokinetic Toroidal Code at Princeton (GTC-P) is a highly scalable and portable particle-in-cell (PIC) code. It solves the 5D Vlasov-Poisson equation featuring efficient utilization of modern parallel computer architectures at the…
In this work, we consider parabolic models with dynamic boundary conditions and parabolic bulk-surface problems in 3D. Such partial differential equations based models describe phenomena that happen both on the surface and in the…
Partial differential equations (PDEs) are widely used to describe relevant phenomena in dynamical systems. In real-world applications, we commonly need to combine formal PDE models with (potentially noisy) observations. This is especially…
Despite decades of research, creating accurate, robust, and efficient lattice Boltzmann methods (LBM) on non-uniform grids with seamless GPU acceleration remains challenging. This work introduces a novel strategy to address this challenge…
The integration of quantum chemical methods with high-performance computing is indispensable for handling large systems with modest accuracy or even small systems but with high accuracy. Continuing with the unified implementation of…
The Kernel-Free Boundary Integral (KFBI) method presents an iterative solution to boundary integral equations arising from elliptic partial differential equations (PDEs). This method effectively addresses elliptic PDEs on irregular domains,…
Boundary conditions (BCs) are a key component in every Physics-Informed Neural Network (PINN). By defining the solution to partial differential equations (PDEs) along domain boundaries, BCs constrain the underlying boundary value problem…
A coupled hybridizable discontinuous Galerkin (HDG) and boundary integral (BI) method is proposed to efficiently analyze electromagnetic scattering from inhomogeneous/composite objects. The coupling between the HDG and the BI equations is…
We compare different Poisson solvers within the context of an electrostatic Vlasov-Poisson system. These schemes are implemented as part of the IPPL (Independent Parallel Particle Layer) library (Frey et al., 2024), which provides…
In this paper we investigate the parallelization of dual-primal isogeometric tearing and interconnecting (IETI-DP) type methods for solving large-scale continuous and discontinuous Galerkin systems of equations arising from Isogeometric…