Related papers: Tuning the range separation parameter in periodic …

A general optimization framework is proposed for simultaneously transmitting and reflecting reconfigurable surfaces (STAR-RISs) with coupled phase shifts, which converges to the Karush-Kuhn-Tucker (KKT) optimal solution under some mild…

Reconfigurable Smart Surface (RSS) is assumed to be a key enabler for future wireless communication systems due to its ability to control the wireless propagation environment and, thus, enhance communications quality. Although optimal and…

The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…

A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…

Phase matching is essential for efficient energy transfer in nonlinear wave-mixing processes. Traditional methods, such as birefringent and quasi-phase matching, have remained conceptually unchanged since their discovery over 60 years ago,…

Owing to the discrete frequency spectrum of whispering gallery resonators (WGRs), the resonance and phase-matching conditions for the interacting waves in the case of second-harmonic generation (SHG) cannot generally be fulfilled…

We classified the decoupled stochastic parallel gradient descent (SPGD) optimization model into two different types: software and hardware decoupling methods. A kind of software decoupling method is then proposed and a kind of hardware…

We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…

In this paper, an atomic hybrid sparse/diffuse (aHSD) channel model in the frequency domain is proposed. Based on a structural analysis of the resolvable paths and diffuse scattering statistics, the Hybrid Atomic-Least-Squares (HALS)…

In this paper, we address the challenging problem of selecting tuning parameters for high-dimensional sparse regression. We propose a simple and computationally efficient method, called path thresholding (PaTh), that transforms any tuning…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…

Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…

The rectangular collocation approach makes it possible to solve the Schr\"odinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have significant amplitude. Collocation points can be…

We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…

We present a quasiparticle self-consistent $GW$ (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation GW scheme with Brillouin zone sampling…

In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functional theory (DFT). The equivalence between either a local or global minimizer of the KS total energy minimization problem and the solution to…