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Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
We generalized the recently introduced new impurity solver based on the diagrammatic expansion around the atomic limit and Quantum Monte Carlo summation of the diagrams. We present generalization to the cluster of impurities, which is at…
Phase-field simulations are a practical but also expensive tool to calculate microstructural evolution. This work aims to compare explicit time integrators for a broad class of phase-field models involving coupling between the phase-field…
Understanding the macroscopic behavior of dynamical systems is an important tool to unravel transport mechanisms in complex flows. A decomposition of the state space into coherent sets is a popular way to reveal this essential macroscopic…
A new field of numerical astrophysics is introduced which addresses the solution of large, multidimensional structural or slowly-evolving problems (rotating stars, interacting binaries, thick advective accretion disks, four dimensional…
In the present work, a new time-dependent exchange theory is presented wherein the symmetry constraints, on a multi-electron wavefunction, are properly accounted for. In so doing, the equations of motion, incorporating the required…
Multi-objective optimization problems are ubiquitous in real-world science, engineering and design optimization problems. It is not uncommon that the objective functions are as a black box, the evaluation of which usually involve…
We present an algorithm that is well suited to find the linear layout of the multiple flow-direction network (directed acyclic graph) for an efficient implicit computation of the erosion term in landscape evolution models. The time…
We propose a time-adaptive predictor/multi-corrector method to solve hyperbolic partial differential equations, based on the generalized-$\alpha$ scheme that provides user-control on the numerical dissipation and second-order accuracy in…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
A new approach for the parallel forward modeling of transient electromagnetic (TEM) fields is presented. It is based on a family of uniform-in-time rational approximants to the matrix exponential that share a common denominator independent…
A fully adaptive finite volume multiresolution scheme for one-dimensional strongly degenerate parabolic equations with discontinuous flux is presented. The numerical scheme is based on a finite volume discretization using the…
We consider a linear symmetric and elliptic PDE and a linear goal functional. We design and analyze a goal-oriented adaptive finite element method, which steers the adaptive mesh-refinement as well as the approximate solution of the arising…
The dynamical fluctuations in approaches such as dynamical mean-field theory (DMFT) allow for the self-consistent optimization of a local fragment, hybridized with a true correlated environment. We show that these correlated environmental…
The running-time analysis of evolutionary combinatorial optimization is a fundamental topic in evolutionary computation. However, theoretical results regarding the $(\mu+\lambda)$ evolutionary algorithm (EA) for combinatorial optimization…
Stable computational algorithms for the approximate solution of the Cauchy problem for nonstationary problems are based on implicit time approximations. Computational costs for boundary value problems for systems of coupled multidimensional…
We present an efficient and numerically stable algorithm for calculation of two-particle response functions within the dynamical mean-field theory. The technique is based on inferring the high frequency asymptotic behavior of the…
We present a new continuous time solver for quantum impurity models such as those relevant to dynamical mean field theory. It is based on a stochastic sampling of a perturbation expansion in the impurity-bath hybridization parameter.…
We present here two alternative schemes designed to correct the high-frequency truncation errors in the numerical treatment of the Bethe-Salpeter equations. The schemes are applicable to all Bethe-Salpeter calculations with a local…
In this paper we propose an extension of the notion of deviation-based aggregation function tailored to aggregate multidimensional data. Our objective is both to improve the results obtained by other methods that try to select the best…