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

Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…

We present a computational framework for piecewise constant functions (PCFs) and use this for several types of computations that are useful in statistics, e.g., averages, similarity matrices, and so on. We give a linear-time,…

We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…

Block copolymers provide a wonderful platform in studying the soft condensed matter systems. Many fascinating ordered structures have been discovered in bulk and confined systems. Among various theories, the self-consistent field theory…

We describe a new algorithm for the integration of self-gravitating fluid systems using SPH method. We split the Hamiltonian of a self-gravitating fluid system to the gravitational potential and others (kinetic and internal energies) and…

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…

We develop a novel parallel resampling algorithm for fully parallelized particle filters, which is designed with GPUs (graphics processing units) or similar parallel computing devices in mind. With our new algorithm, a full cycle of…

We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…

In this proceedings we discuss the motivation, implementation details, and performance of a new physics code base called Grid. It is intended to be more performant, more general, but similar in spirit to QDP++\cite{QDP}. Our approach is to…

A quantum-field approach for describing many-particle Fermi systems at finite temperatures and with spontaneously broken symmetry has been proposed. A generalized model of self-consistent field (SCF), which allows one to describe the states…

Existing cosmological simulation methods lack a high degree of parallelism due to the long-range nature of the gravitational force, which limits the size of simulations that can be run at high resolution. To solve this problem, we propose a…

An improved implementation of an N-body code for simulating collisionless cosmological dynamics is presented. TPM (Tree-Particle-Mesh) combines the PM method on large scales with a tree code to handle particle-particle interactions at small…

This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…

The Stochastic Green Function (SGF) algorithm is able to simulate any Hamiltonian that does not suffer from the so-called "sign problem". We propose a new global space-time update scheme for the SGF algorithm which, in addition to being…

We explore a recently proposed effective field theory describing electromagnetically or gravitationally interacting massive particles in an expansion about their mass ratio, also known as the self-force (SF) expansion. By integrating out…

The central importance of large scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine…

We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…

We have developed a parallel Particle-Particle, Particle-Mesh (P3M) simulation code for the Cray T3E parallel supercomputer that is well suited to studying the time evolution of systems of particles interacting via gravity and gas forces in…

Modern supercomputers allow the simulation of complex phenomena with increased accuracy. Eventually, this requires finer geometric discretizations with larger numbers of mesh elements. In this context, and extrapolating to the Exascale…

Numerical simulations have become one of the key tools used by theorists in all the fields of astrophysics and cosmology. The development of modern tools that target the largest existing computing systems and exploit state-of-the-art…