Related papers: Range-Separated Hybrid Functional Pseudopotentials
Stochastic switching circuits are relay circuits that consist of stochastic switches called pswitches. The study of stochastic switching circuits has widespread applications in many fields of computer science, neuroscience, and…
To address the complexities of spatial non-stationary (SnS) effects and spherical wave propagation in near-field channel estimation (CE) for extremely large-scale multiple-input multiple-output (XL-MIMO) systems, this paper proposes an…
Traditional Fully Homomorphic Encryption (FHE) schemes often suffer from prohibitive computational overhead and complex noise management. In this paper, we propose a novel symmetric FHE through a mechanism of plaintext fragmentation and…
We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…
We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…
The AC frequency in electrical power systems is conventionally regulated by synchronous machines. The gradual replacement of these machines by asynchronous renewable-based generation, which provides little or no frequency control, increases…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We study scattering resonances of finite and infinite periodic two- and three-dimensional systems of high-contrast resonators beyond the subwavelength regime. Introducing frequency-dependent capacitance matrices, we derive quantitative…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
We propose a cost-efficient measurement scheme of the variational quantum eigensolver (VQE) for atomistic simulations of electronic structures based on a tight-binding (TB) theory. Leveraging the lattice geometry of a material domain, the…
We obtain the exact energy spectra and corresponding wave functions of the radial Schr\"odinger equation (RSE) for any (n,l) state in the presence of a combination of psudoharmonic, Coulomb and linear confining potential terms using an…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…
This paper studies the problem of hybrid holographic beamforming for sum-rate maximization in a communication system assisted by a reconfigurable holographic surface. Existing methodologies predominantly rely on gradient-based or…
The Heyd-Scuseria-Ernzerhof (HSE) hybrid functional has become a widely used tool for theoretical calculations of point defects in semiconductors. It generally offers a satisfactory qualitative description of defect properties, including…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…