相关论文: Tuning the range separation parameter in periodic …

We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect…

To maximize the received power at a user equipment, the problem of optimizing a reconfigurable intelligent surface (RIS) with a limited phase range R < 2{\pi} and nonuniform discrete phase shifts with adjustable gains is addressed.…

We consider the identifiability and stable numerical estimation of multiple parameters in a Cahn-Hilliard model for phase separation. Spatially resolved measurements of the phase fraction are assumed to be accessible, with which the…

A long range corrected range separated hybrid functional is developed based on the density matrix expansion (DME) based semilocal exchange hole with Lee-Yang-Parr (LYP) correlation. An extensive study involving the proposed range separated…

Bound states of the generalized spiked harmonic oscillator potential are calculated accurately by using the generalized pseudospectral method. Energy eigenvalues, various expectation values, radial densities are obtained through a…

The principle of stationary phase (PSP) is re-examined in the context of linear time-frequency (TF) decomposition using Gaussian, gammatone and gammachirp filters at uniform, logarithmic and cochlear spacings in frequency. This necessitates…

Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…

Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…

Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…

Chebyshev pseudospectral (PS) methods are reported to provide highly accurate solution using polynomial approximation. Use of polynomial basis functions in PS algorithms limits the formulation to univariate systems constraining it to tensor…

We present REMIX, a smoothed particle hydrodynamics (SPH) scheme designed to alleviate effects that typically suppress mixing and instability growth at density discontinuities in SPH simulations. We approach this problem by directly…

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show…

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very accurate…

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…

Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited…

An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…

Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…

Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density. Inverse Kohn-Sham (KS) density functional…

We develop a stochastic approach to time-dependent DFT with optimally-tuned range-separated hybrids containing non-local exchange, for calculating optical spectra. The attractive electron-hole interaction, which leads to the formation of…