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The growing interest in using x-ray spectroscopy for refined materials characterization calls for accurate electronic-structure theory to interpret x-ray near-edge fine structure. In this work, we propose an efficient and unified framework…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
This paper provides an algorithmic framework for obtaining fast distributed algorithms for a highly-dynamic setting, in which *arbitrarily many* edge changes may occur in each round. Our algorithm significantly improves upon prior work in…
We prove sharp wavenumber-explicit error bounds for first- or second-family-N\'ed\'elec-element (a.k.a. edge-element) conforming discretisations, of arbitrary (fixed) order, of the variable-coefficient time-harmonic Maxwell equations posed…
X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the…
In this work, we reveal a rich combinatorial structure underlying exact minimax optimal algorithms for classical nonexpansive fixed-point problems. This viewpoint unifies all extremal optimal methods and provides a systematic and practical…
Constrained-occupancy self-consistent-field ($\Delta$SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principles. Using the two distinct approaches, we study the O…
A general theory of edge spin wave excitations in semi-infinite and finite periodic arrays of magnetic nanodots existing in a spatially uniform magnetization ground state is developed. The theory is formulated using a formalism of…
The numerical analysis for the small amplitude motion of an elastic beam with internal damping is investigated in domain with moving ends. An efficient numerical method is constructed to solve this moving boundary problem. The stability and…
We develop a numerically exact method for the summation of irreducible Feynman diagrams for fermionic self-energy in the thermodynamic limit. The technique, based on the Diagrammatic Determinant Monte Carlo and its recent extension to…
Treatment with high energy ionizing radiation is one of the main methods in modern cancer therapy that is in clinical use. During the last decades, two main approaches to dose calculation were used, Monte Carlo simulations and…
The nuclear energy density functional method at finite temperature is a useful tool for studies of nuclear structure at high excitation, and also for researches of nuclear matter involved in explosive stellar phenomena and neutron stars.…
We present a high order perturbation approach to quantitatively calculate spectral densities in three distinct steps starting from the model Hamiltonian and the observables of interest. The approach is based on the perturbative continuous…
We present the formulation and implementation of an analytical gradient algorithm for extended multiconfiguration quasidegenerate perturbation theory (XMCQDPT2) with the resolvent-fitting approximation by Granovsky. This algorithm is…
Diagrammatic techniques to compute perturbatively the spectral properties of Euclidean Random Matrices in the high-density regime are introduced and discussed in detail. Such techniques are developed in two alternative and very different…
The modeling of electric machines and power transformers typically involves systems of nonlinear magnetostatics or -quasistatics, and their efficient and accurate simulation is required for the reliable design, control, and optimization of…
In this paper, we study decoherence in Grover's quantum search algorithm using a perturbative method. We assume that each two-state system (qubit) that belongs to a register suffers a phase flip error (\sigma_{z} error) with probability p…
In previous articles, we showed that, based on large-order asymptotic behavior, one can approximate a divergent series via the parametrization of a specific hypergeometric approximant. The analytical continuation is then carried out through…
We introduce a spin-symmetry-broken extension of the connected determinant algorithm [Phys. Rev. Lett. 119, 045701 (2017)]. The resulting systematic perturbative expansions around an antiferromagnetic state allow for numerically exact…
In this paper, gradient-based optimization methods are combined with finite-element modeling for improving electric devices. Geometric design parameters are considered by affine decomposition of the geometry or by the design element…