相关论文: A Parallel Self--Consistent Field Code
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting…
We present a scheme for numerical simulations of collisionless self-gravitating systems which directly integrates the Vlasov--Poisson equations in six-dimensional phase space. By the results from a suite of large-scale numerical…
We describe a parallel version of our tree-code for the simulation of self-gravitating systems in Astrophysics. It is based on a dynamic and adaptive method for the domain decomposition, which exploits the hierarchical data arrangement used…
Tree codes that approximate groups of distant particles with multipole expansions are the standard way to accelerate the computation of self-gravity on particles. While momentum-conserving fast multipole methods exist, parallelisation is…
This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential geometry. Within this framework, we extend the…
We have developed a gravity solver based on combining the well developed Particle-Mesh (PM) method and TREE methods. It is designed for and has been implemented on parallel computer architectures. The new code can deal with tens of millions…
We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions…
We describe the newly written code GADGET which is suitable both for cosmological simulations of structure formation and for the simulation of interacting galaxies. GADGET evolves self-gravitating collisionless fluids with the traditional…
Conformal field theory, describing systems with scaling symmetry, plays a crucial role throughout physics. We describe a quantum algorithm to simulate the dynamics of conformal field theories, including the action of local conformal…
We introduce a particle-based framework inspired by smoothed particle hydrodynamics (SPH) to simulate the dynamics of a continuous field of coupled phase oscillators. This methodology discretizes the spatial domain into particles and…
The self-consistent field theory (SCFT) is a powerful framework for the study of the phase behavior and structural properties of many-body systems. In particular, polymeric SCFT has been successfully applied to inhomogeneous polymeric…
In this work we describe the Correlative Method of Unsymmetrized Self-Consistent Field (CUSF). This method is based on a set of nonlinear integrodifferential equations for the one-particle configurational distribution functions and for the…
Modern graphics processing units (GPUs) lead to a major increase in the performance of the computation of astrophysical simulations. Owing to the different nature of GPU architecture compared to traditional central processing units (CPUs)…
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, we investigate the SCF iteration from the perspective of…
Our general interest is in self-consistent-field (scf) theories of disordered fermions. They generate physically relevant sub-ensembles ("scf-ensembles") within a given Altland-Zirnbauer class. We are motivated to investigate such ensembles…
Real-world visual search systems involve deployments on multiple platforms with different computing and storage resources. Deploying a unified model that suits the minimal-constrain platforms leads to limited accuracy. It is expected to…
In this work we extend the results of [1] where, Semiclassical Selfconsistent Configurations (SSC) formalism was introduced. The scheme combines quantum field theory on a background space-time, semiclassical treatment of gravitation and…
The Hartree-Fock equation is a fundamental equation in many-electron problems. It is of practical importance in quantum chemistry to find solutions to the Hartree-Fock equation. The self-consistent field (SCF) method is a standard numerical…
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…