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Koopmans spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achieved by augmenting standard density functionals with simple…
The suitable basis functions for approximating periodic function are periodic, trigonometric functions. When the function is not periodic, a viable alternative is to consider polynomials as basis functions. In this paper we will point out…
We have developed a new self-consistent scheme of generating variational basis based on the exactdiagonalization, which can be applied efficiently to various types of electron-phonon systems. This scheme is quite general and brings down the…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
Acting as a highly nonlinear response to the strong laser field, high harmonic generation (HHG) naturally contains the fingerprints of atomic and electronic properties of materials. Electronic properties of a solid such as band structure…
In signal processing, the data collected from sensing devices is often a noisy linear superposition of multiple components, and the estimation of components of interest constitutes a crucial pre-processing step. In this work, we develop a…
We analyze the problem of parameter estimation for compact binary systems that could be detected by ground-based gravitational wave detectors. So far this problem has only been dealt with for the inspiral and the ringdown phases separately.…
This work presents an analysis of state-of-the-art learning-based image compression techniques. We compare 8 models available in the Tensorflow Compression package in terms of visual quality metrics and processing time, using the KODAK data…
We propose Gaussian processes for signals over graphs (GPG) using the apriori knowledge that the target vectors lie over a graph. We incorporate this information using a graph- Laplacian based regularization which enforces the target…
Hypertension is a potentially unsafe health ailment, which can be indicated directly from the Blood pressure (BP). Hypertension always leads to other health complications. Continuous monitoring of BP is very important; however, cuff-based…
Bipolaron energies are calculated as a function of wave vector by a variational method of Gurari appropriate for weak or intermediate coupling strengths, for a model with electron-phonon interactions independent of phonon wave vectors and a…
We investigated some variational methods to compute a wavefunction based on antisymmetric product of geminals (APG). The Waring decomposition on the APG wavefunction leads a finite sum of antisymmetrized geminal power (AGP) wavefunctions,…
An analytic description of high harmonic generation (HHG) in solids induced by intense low-frequency pulses is presented within an adiabatic approach, which treats laser-matter interactions nonperturbatively. We derive the analytical…
The $\sigma$-exchange and $f_2$-exchange mechanisms for $\rho$ meson photoproduction are re-examined. Then the commonly employed $\sigma$-exchange amplitude is revised by using the recent information from the analyses on the $\rho \to…
The time-frequency content of a signal can be measured by the Gabor transform or windowed Fourier transform. This is a function defined on phase space that is computed by taking the Fourier transform of the product of the signal against a…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
The Nos\'e-Hoover dynamics for isothermal-isobaric (NPT) computer simulations do not generate the appropriate partition function for ergodic systems. The present paper points out that this can be corrected with a simple addition of a…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
We study the problem of recovering a function from the magnitude of its Gabor transform sampled on a discrete set. While it is known that uniqueness fails for general square integrable functions, we show that phase retrieval is possible for…
We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7…