Related papers: Algorithms for estimating spectral density functio…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
Hybrid spectral-spatial representations are introduced to rapidly calculate periodic scalar and dyadic Green's functions of the Helmholtz equation for 2D and 3D configurations with a 1D (linear) periodicity. The presented schemes work…
The paper gives a new representation for the fractional Brownian motion that can be applied to simulate this self-similar random process in continuous time. Such a representation is based on the spectral form of mathematical description and…
Given an arbitrary planar $\infty$-harmonic function $u$, for each $\alpha>0$ we establish a quantitative local $W^{1,2}$-estimate of $|Du|^\alpha $, which is sharp as $\alpha\to0$. We also show that the distributional determinant of $u$ is…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
In this communication, we represent a self-consistent systematic optimization procedure for the development of optimally tuned (OT) range-separated hybrid (RSH) functionals from \emph{first principles}. This is an offshoot of our recent…
Gradient descent is one of the most basic algorithms for solving continuous optimization problems. In [Jordan, PRL, 95(5):050501, 2005], Jordan proposed the first quantum algorithm for estimating gradients of functions close to linear, with…
Using fractional calculus we define integrals of the form $% \int_{a}^{b}f(x_{t})dy_{t}$, where $x$ and $y$ are vector-valued H\"{o}lder continuous functions of order $\displaystyle \beta \in (\frac13, \frac12)$ and $f$ is a continuously…
The aim of this paper is to present a new estimation procedure that can be applied in many statistical frameworks including density and regression and which leads to both robust and optimal (or nearly optimal) estimators. In density…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…
Based on the recent work \cite{KKK} for compact potentials, we develop the spectral theory for the one-dimensional discrete Schr\"odinger operator $$ H \phi = (-\De + V)\phi=-(\phi_{n+1} + \phi_{n-1} - 2 \phi_n) + V_n \phi_n. $$ We show…
We expand on the method of sequential filtering for calculating spectra of inhomogeneous fields. Sadek & Aluie [Phys. Rev. Fluids, 3, 124610 (2018)] showed that the kernel has to have at least $p$ vanishing moments to extract a power-law…
In this paper, we describe an algorithm for approximating functions of the form $f(x)=\int_{a}^{b} x^{\mu} \sigma(\mu) \, d \mu$ over $[0,1]$, where $\sigma(\mu)$ is some signed Radon measure, or, more generally, of the form $f(x) =…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…
Line intensity mapping (LIM) is an emerging technique with a unique potential to probe a wide range of scales and redshifts. Realizing the full potential of LIM, however, relies on accurate modeling of the signal. We introduce an extended…
We consider an operator function (F(\lambda)) for (\lambda\in(\sigma,\tau)\subseteq\mathbb R) whose values are semibounded selfadjoint operators in Hilbert space (\mathfrak H). Our main goal is to estimate the number (\mathcal…
Given a complex, separable Hilbert space $\cH$, we consider differential expressions of the type $\tau = - (d^2/dx^2) + V(x)$, with $x \in (a,\infty)$ or $x \in \bbR$. Here $V$ denotes a bounded operator-valued potential $V(\cdot) \in…
We discuss a variant of density of states (DoS) techniques for lattice field theories, the so-called "functional fit approach" (FFA). The DoS FFA is based on a density of states rho(x) which is parameterized on small intervals of the…