相关论文: A Parallel Self--Consistent Field Code

According to the modern paradigms of software engineering, standard tasks are best accomplished by reusable open source libraries. We describe OpenOrbitalOptimizer: a reusable open source C++ library for the iterative solution of coupled…

In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows. This multiphysics algorithm employs an Eulerian description of fluid and ions, combined…

We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…

Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory…

We present GPU implementations of two fast force calculation methods, based on series expansions of the Poisson equation. One is the Self-Consistent Field (SCF) method, which is a Fourier-like expansion of the density field in some basis…

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…

We present a comprehensive convergence analysis for Self-Consistent Field (SCF) iteration to solve a class of nonlinear eigenvalue problems with eigenvector-dependency (NEPv). Using a tangent-angle matrix as an intermediate measure for…

The integrability-condition method is regarded as a mathematical tool to describe the symmetry of collective sub-manifold. We here adopt the particle-hole representation. In the conventional time-dependent (TD) self-consistent field (SCF)…

Spatially-coupled (SC) codes, known for their threshold saturation phenomenon and low-latency windowed decoding algorithms, are ideal for streaming applications. They also find application in various data storage systems because of their…

Particle-in-cell merging algorithms aim to resample dynamically the six-dimensional phase space occupied by particles without distorting substantially the physical description of the system. Whereas various approaches have been proposed in…

We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…

We present preliminary results on the parallelization of a Tree-Code for evaluating gravitational forces in N-body astrophysical systems. Our HPF/CRAFT implementation on a CRAY T3E machine attained an encouraging speed-up behavior, reaching…

This document describes the architecture and algorithms of a high fidelity fixed wing flight simulator intended to test and validate novel guidance, navigation, and control (GNC) algorithms for autonomous aircraft. It aims to replicate the…

Humans are excellent at perceiving illusory outlines. We are readily able to complete contours, shapes, scenes, and even unseen objects when provided with images that contain broken fragments of a connected appearance. In vision science,…

The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…

The simulation of large ensembles of particles is usually parallelized by partitioning the domain spatially and using message passing to communicate between the processes handling neighboring subdomains. The particles are represented as…

We present a code allowing to evolve three-dimensional self-gravitating collisionless systems with a large number of particles N >= 10^7. FLY (Fast Level-based N-bodY code) is a fully parallel code based on a tree algorithm. It adopts…

Building on a quasi-chemical formulation of solution theory, this paper proposes a self consistent molecular field theory for packing problems in classical liquids, and tests the theoretical predictions for the excess chemical potential of…

A self consistent field theory for compressible polymer mixtures is developed by introducing elements of classical density functional theory into the framework of the Helfand theory. It is then applied to study free surfaces of binary (A,B)…

We have developed a parallel Particle-Particle, Particle-Mesh (P^3M) simulation code for the T3E well suited to studying the time evolution of systems of particles interacting via gravity and gas forces in cosmological contexts. The…