Related papers: On the equivalence of LIST and DIIS methods for co…
Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of the most widely used mixing schemes for accelerating the self-consistent solution of electronic structure problems. In this work, we propose a simple generalization…
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,…
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…
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…
In this paper we propose an adaptively extrapolated proximal gradient method, which is based on the accelerated proximal gradient method (also known as FISTA), however we locally optimize the extrapolation parameter by carrying out an exact…
We propose an extrapolation technique that allows accuracy improvement of the discrete dipole approximation computations. The performance of this technique was studied empirically based on extensive simulations for 5 test cases using many…
Polynomial and spline quasi-interpolants (QIs) are practical and effective approximation operators. Among their remarkable properties, let us cite for example: good shape properties, easy computation and evaluation (no linear system to…
We draw an analogy between the chiral extrapolation of lattice QCD calculations from large to small quark masses and the interpolation between the large mass (weak field) and small mass (strong field) limits of the Euler--Heisenberg QED…
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…
Calculations in field theory are usually accomplished by employing some variants of perturbation theory, for instance using loop expansions. These calculations result in asymptotic series in powers of small coupling parameters, which as a…
A method is suggested for interpolating between small-variable and large-variable asymptotic expansions. The method is based on self-similar approximation theory resulting in self-similar root approximants. The latter are more general than…
Virial expansions are the series in powers of density assumed to be small. However, the equations of state require to consider finite densities for which virial expansions, as a rule, diverge. In order to extrapolate a virial expansion to…
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…
Quasi-onedimensional stereoregular polymers as for example polyacetylene are currently of considerable interest. There are basically two different approaches for doing electronic structure calculations: One method is essentially based on…
We use the geometric approach to the theory of Lie systems of differential equations in order to study dissipative Ermakov systems. We prove that there is a superposition rule for solutions of such equations. This fact enables us to express…
This paper introduces a simple variant of the power method. It is shown analytically and numerically to accelerate convergence to the dominant eigenvalue/eigenvector pair; and, it is particularly effective for problems featuring a small…
In this paper a general theory for interpolation methods on a rectangular grid is introduced. By the use of this theory an efficient B-spline based interpolation method for spectral codes is presented. The theory links the order of the…
Methods for fusing document lists that were retrieved in response to a query often utilize the retrieval scores and/or ranks of documents in the lists. We present a novel fusion approach that is based on using, in addition, information…
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 analyse convergence of a micro-macro acceleration method for the Monte Carlo simulation of stochastic differential equations with time-scale separation between the (fast) evolution of individual trajectories and the (slow) evolution of…