Related papers: Symmetry adaptation for self-consistent many-body …
We propose an unified algebraic approach for static condensation and hybridization, two popular techniques in finite element discretizations. The algebraic approach is supported by the construction of scalable solvers for problems involving…
In practice symmetries of combinatorial structures are computed by transforming the structure into an annotated graph whose automorphisms correspond exactly to the desired symmetries. An automorphism solver is then employed to compute the…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
Firing Squad Synchronisation on Cellular Automata is the dynamical synchronisation of finitely many cells without any prior knowledge of their range. This can be conceived as a signal with an infinite speed. Most of the proposed…
Simulating quantum many-body dynamics is important both for fundamental understanding of physics and practical applications for quantum information processing. Therefore, classical simulation methods have been developed so far.…
This article reviews many manifestations and applications of dual representations of pairs of groups, primarily in atomic and nuclear physics. Examples are given to show how such paired representations are powerful aids in understanding the…
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achieve significantly reduced complexity by exploiting the…
The Similarity Renormalization Group (SRG) is investigated as a powerful yet practical method to modify nuclear potentials so as to reduce computational requirements for calculations of observables. The key feature of SRG transformations…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
Symplectic integrators are the tool of choice for many researchers studying dynamical systems because of their good long-term energy conservation properties. For systems with a dominant central mass, symplectic integrators are also highly…
We propose an adaptive scheme of broadening the discrete spectral data from numerical renormalization group (NRG) calculations to improve the resolution of dynamical properties at finite energies. While the conventional scheme overbroadens…
Cosmological simulations require the use of a multiple time-stepping scheme. Without such a scheme, cosmological simulations would be impossible due to their high level of dynamic range; over eleven orders of magnitude in density. Such a…
A remarkable number of different numerical algorithms can be understood and analyzed using the concepts of symmetric spaces and Lie triple systems, which are well known in differential geometry from the study of spaces of constant curvature…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
This paper provides a study and discussion of earlier as well as novel more efficient schemes for the precise evaluation of finite-temperature response functions of strongly correlated quantum systems in the framework of the time-dependent…
The study of high-dimensional differential equations is challenging and difficult due to the analytical and computational intractability. Here, we improve the speed of waveform relaxation (WR), a method to simulate high-dimensional…
This article is intended to an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The effort of mathematicians in field of the group…
We propose a novel algorithm based on inexact GMRES methods for linear response calculations in density functional theory. Such calculations require iteratively solving a nested linear problem $\mathcal{E} \delta\rho = b$ to obtain the…
We present a symmetry-enabled direct quantum protocol for computing many-body Green's functions, a central tool for studying strongly correlated quantum systems. Our protocol relies only on native time evolution and straightforward…
The performance of many-body perturbation theory for calculating ground-state properties is investigated. We present fully numerical results for the electron gas in three and two dimensions in the framework of the GW approximation. The…