Related papers: Range-Separated Hybrid Functional Pseudopotentials
A new method is discussed for the systematic synthesis, design and performance optimization of varactor-based parametric frequency dividers (PFDs) exhibiting an ultra-low power threshold ($P_{th}$). For the first time, it is analytically…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
Electrons, holes, and photons in semiconductors are interacting fermions and bosons. In this system, a variety of ordered coherent phases can be formed through the spontaneous phase symmetry breaking because of their interactions. The…
We present two alternative complete sets of static modes of a homogeneous dielectric sphere, for their use in the resonant-state expansion (RSE), a rigorous perturbative method in electrodynamics. Physically, these modes are needed to…
We present the mathematical and numerical theory for evanescent waves in subwavelength band gap materials. We begin in the one-dimensional case, whereby fully explicit formulas for the complex band structure, in terms of the capacitance…
Recent research has shown that wavefunction evolution in real- and imaginary-time can generate quantum subspaces with significant utility for obtaining accurate ground state energies. Inspired by these methods, we propose combining quantum…
This paper presents a systematic methodology for the discretization and reduction of a class of one-dimensional Partial Differential Equations (PDEs) with inputs and outputs collocated at the spatial boundaries. The class of system that we…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…
We derive the partial differential equation (PDE) to which the pseudo-potential lattice Boltzmann method (P-LBM) converges under diffusive scaling, providing a rigorous basis for its consistency analysis. By establishing a direct link…
Polynomial chaos expansion (PCE) is a powerful surrogate model-based reliability analysis method. Generally, a PCE model with a higher expansion order is usually required to obtain an accurate surrogate model for some complex non-linear…
In this paper, we construct the simultaneous confidence band (SCB) for the nonparametric component in partially linear panel data models with fixed effects. We remove the fixed effects, and further obtain the estimators of parametric and…
We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are…
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…
We study the numerical solution of the non-relativistic Schr\"{o}dinger equation for two-electron atoms in ground and excited S-states using pseudospectral (PS) methods of calculation. The calculation achieves convergence rates for the…
We derive analytical solutions for the system of two ultracold spin-polarized fermions interacting in p wave and confined in an axially symmetric harmonic trap. To this end we utilize p-wave pseudopotential with an energy-dependent…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
Plasmonic many-particle systems with precisely tuned resonances and coupling strengths can exhibit emergent collective properties governed by universal principles. In one-dimensional chains with alternating couplings, known as…