Related papers: Periodic Pulay method for robust and efficient con…
The commutator direct inversion of the iterative subspace (commutator DIIS or C-DIIS) method developed by Pulay is an efficient and the most widely used scheme in quantum chemistry to accelerate the convergence of self consistent field…
This paper deals with a general class of algorithms for the solution of fixed-point problems that we refer to as \emph{Anderson--Pulay acceleration}. This family includes the DIIS technique and its variant sometimes called commutator-DIIS,…
Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We here demonstrate the mathematical equivalence between the recently proposed family of LIST methods [J. Chem. Phys. 134,…
The method of sub-iteration, which was previously applied to the higher-order coupled cluster amplitude equations, is extended to the case of the coupled cluster $\Lambda$ equations. The sub-iteration procedure for the $\Lambda$ equations…
One-particle Green's functions obtained from the self-consistent solution of the Dyson equation can be employed in evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration…
Pulay's Residual Metric Minimization (RMM) method is one of the standard techniques for achieving self consistency in ab initio electronic structure calculations. We describe a reformulation of Pulay's RMM which guarantees reduction of the…
We present a new technique for the interpolation of discretely-sampled non-negat ive scalar fields across regions of missing data. Any set of basis functions can be used, though the method is fastest when they are close to orthogonal. We…
We develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of…
In this paper, we propose a novel Dual Inexact Splitting Algorithm (DISA) for distributed convex composite optimization problems, where the local loss function consists of a smooth term and a possibly nonsmooth term composed with a linear…
In recent years, commercial HTS superconductors have gained an increasing interest for their use in applications involving large-scale superconductor systems. These systems are typically made from hundreds to thousands of turns of…
The general synthetic iterative scheme (GSIS) has proven its efficacy in modeling rarefied gas dynamics, where the steady-state solutions are obtained after dozens of iterations of the Boltzmann equation, with minimal numerical dissipation…
Radiative transfer (RT) modelling is a necessary tool in the interpretation of observations of the thermal emission of interstellar dust. It is also often part of multi-physics modelling. In this context, the efficiency of radiative…
This paper proposes localized subspace iteration (LSI) methods to construct generalized finite element basis functions for elliptic problems with multiscale coefficients. The key components of the proposed method consist of the localization…
In this paper a novel hybrid approach for compensating the distortion of any interpolation has been proposed. In this hybrid method, a modular approach was incorporated in an iterative fashion. By using this approach we can get drastic…
In [7], a new iterative method for solving linear system of equations was presented which can be considered as a modification of the Gauss-Seidel method. Then in [4] a different approach, say 2D-DSPM, and more effective one was introduced.…
The discrete-dipole approximation (DDA) is a flexible technique for computing scattering and absorption by targets of arbitrary geometry. In this paper we perform systematic study of various non-stationary iterative (conjugate gradient)…
A novel multiscale numerical method is developed to accelerate direct simulation Monte Carlo (DSMC) simulations for polyatomic gases with internal energy. This approach applies the general synthetic iterative scheme to stochastic…
In this paper we combine the Alias method with the concept of systematic sampling, a method commonly used in particle filters for efficient low-variance resampling. The proposed method allows very fast sampling from a discrete distribution:…
The damage spreading method (DS) provided a useful tool to obtain analytical results of the thermodynamics and stability of the 2D Ising model --amongst many others--, but it suffered both from ambiguities in its results and from large…
We propose a Fast Fourier Transform based Periodic Interpolation Method (FFT-PIM), a flexible and computationally efficient approach for computing the scalar potential given by a superposition sum in a unit cell of an infinitely periodic…