Related papers: Spectral density estimation with the Gaussian Inte…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
We study spectral behavior of sparsely connected random networks under the random matrix framework. Sub-networks without any connection among them form a network having perfect community structure. As connections among the sub-networks are…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
The information content and properties of the cross section for atom scattering from a defect on a flat surface are investigated. Using the Sudden approximation, a simple expression is obtained that relates the cross section to the…
We provide the first online algorithm for spectral hypergraph sparsification. In the online setting, hyperedges with positive weights are arriving in a stream, and upon the arrival of each hyperedge, we must irrevocably decide whether or…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
The expression for the density operator of the damped harmonic oscillator is derived from the master equation in the framework of the Lindblad theory for open quantum systems. Then the von Neumann entropy and effective temperature of the…
The energy-spectrum of two point-like particles interacting in a 3-D isotropic Harmonic Oscillator (H.O.) trap is related to the free scattering phase-shifts $\delta$ of the particles by a formula first published by Busch et al. It is here…
When solving finite-sum minimization problems, two common alternatives to stochastic gradient descent (SGD) with theoretical benefits are random reshuffling (SGD-RR) and shuffle-once (SGD-SO), in which functions are sampled in cycles…
This paper studies the problem of sequential Gaussian shift-in-mean hypothesis testing in a distributed multi-agent network. A sequential probability ratio test (SPRT) type algorithm in a distributed framework of the…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…
For the accurate representation and reconstruction of band-limited signals on the sphere, an optimal-dimensionality sampling scheme has been recently proposed which requires the optimal number of samples equal to the number of degrees of…
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
The accuracy and effectiveness of Hermite spectral methods for the numerical discretization of partial differential equations on unbounded domains, are strongly affected by the amplitude of the Gaussian weight function employed to describe…
We present a functional calculus treatment of Entropic Optimal Transport (EOT) between Gaussian measures on separable Hilbert spaces, providing a unified framework that handles infinite-dimensional degeneracy. By leveraging the notion of…
Coherent diffraction imaging (CDI) is high-resolution lensless microscopy that has been applied to image a wide range of specimens using synchrotron radiation, X-ray free electron lasers, high harmonic generation, soft X-ray laser and…
The accurate computation of low-energy spectra of strongly correlated quantum many-body systems, typically accessed via Green's-functions, is a long-standing problem posing enormous challenges to numerical methods. When the spectral…
Gaussian mixture filters for nonlinear systems usually rely on severe approximations when calculating mixtures in the prediction and filtering step. Thus, offline approximations of noise densities by Gaussian mixture densities to reduce the…