Related papers: Range-Separated Hybrid Functional Pseudopotentials
Integrated sensing and communication (ISAC) in millimeter wave is a key enabler for next-generation networks, which leverages large bandwidth and extensive antenna arrays, benefiting both communication and sensing functionalities. The…
This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on…
The generalized pseudospectral method is employed for the accurate calculation of eigenvalues, densities and expectation values for the spiked harmonic oscillators. This allows \emph{nonuniform} and \emph{optimal} spatial discretization of…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
We show that the middle-range exchange-correlation hybrid of Henderson, Izmaylov, Scuseria and Savin (HISS) performs extremely well for elemental and binary semiconductors with narrow or visible spectrum band gaps, as well as some wider gap…
Frequency response functions (FRFs) are important for assessing the behavior of stochastic linear dynamic systems. For large systems, their evaluations are time-consuming even for a single simulation. In such cases, uncertainty…
Optimizing high-performance power electronic equipment, such as power converters, requires multiscale simulations that incorporate the physics of power semiconductor devices and the dynamics of other circuit components, especially in…
An asymptotic corrected exchange hole potential analogous to Becke-Roussel [A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)] is constructed by modeling the exchange hole using the generalized coordinate transformation based on…
Polynomial chaos expansion (PCE) is a classical and widely used surrogate modeling technique in physical simulation and uncertainty quantification. By taking a linear combination of a set of basis polynomials - orthonormal with respect to…
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…
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…
Complex coordinate scaling (CCS) is used to calculate resonance eigenvalues and eigenstates for a system consisting of an inverted Gaussian potential and a monochromatic driving field. Floquet eigenvalues and Husimi distributions of…
In a recent paper we have considered an explicit model of a PT-symmetric system based on a modification of the canonical commutation relation. We have introduced the so-called {\em pseudo-bosons}, and the role of Riesz bases in this context…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…
The study of spontaneous supersymmetry breaking (SSB) on the lattice is obstructed by a severe sign problem. Quantum computing provides a promising alternative approach. In particular, properties of supersymmetry relate SSB to the…
Two structures of circular lattice Photonic Crystal Fibers (PCFs) based on $Ge_{20}Sb_{15}Se_{65}$ (GSS) material have been proposed for a highly coherent broadband supercontinuum generation (SCG) in the mid-infrared region. Numerical…
This paper investigates mutual coupling between phase-dependent amplitudes (PDAs) and designed phase shifts within pixels of near-field (NF) reconfigurable intelligent surfaces (RISs) in the presence of phase errors (PEs). In contrast to…
Subcode-ensemble decoders improve iterative decoding by running multiple decoders in parallel over carefully chosen subcodes, increasing the likelihood that at least one decoder avoids the dominant trapping structures. Achieving strong…
Quasiparticle band structures are fundamental for understanding strongly correlated electron systems. While solving these structures accurately on classical computers is challenging, quantum computing offers a promising alternative.…