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The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
We study one-dimensional sideband cooling of Cesium atoms strongly confined in a far-detuned optical lattice. The Lamb-Dicke regime is achieved in the lattice direction whereas the transverse confinement is much weaker. The employed…
The learned image compression (LIC) methods have already surpassed traditional techniques in compressing natural scene (NS) images. However, directly applying these methods to screen content (SC) images, which possess distinct…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
This work provides a comparative assessment of several low-dissipation numerical schemes for hyperbolic conservation laws, highlighting their performance relative to the classical Harten-Lax-van Leer (HLL) schemes. The schemes under…
We formulate the dual fermion approach to strongly correlated electronic systems in terms of the lattice and dual effective interactions, obtained by using the covariation splitting formula. This allows us to consider the effect of…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
The method of effective interaction, traditionally used in the framework of an harmonic oscillator basis, is applied to the hyperspherical formalism of few-body nuclei (A=3-6). The separation of the hyperradial part leads to a state…
We examine whether the self interaction correction method by Harrison, which does not introduce the spherical single particle density approximation to energy functional, can be applied to Na clusters. We show that it does not work well,…
Particle identification using the energy loss in silicon detectors is a powerful technique for probing the Standard Model (SM) as well as searching for new particles beyond the SM. Traditionally, such techniques use the truncated mean of…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
We present the most accurate up-to-date theoretical values of the {2p_{1/2}}-{2s} and {2p_{3/2}}-{2s} transition energies and the ground-state hyperfine splitting in ${\rm Sc}^{18+}$. All two- and three-electron contributions to the energy…
SC-Flip (SCF) is a low-complexity polar code decoding algorithm with improved performance, and is an alternative to high-complexity (CRC)-aided SC-List (CA-SCL) decoding. However, the performance improvement of SCF is limited since it can…
Reconfigurable intelligent surface (RIS) is a promising candidate technology of the upcoming Sixth Generation (6G) communication system for its ability to provide unprecedented spectral and energy efficiency increment through passive…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…
Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…
An important ingredient of any moving-mesh method for fluid-structure interaction (FSI) problems is the mesh deformation technique (MDT) used to adapt the computational mesh in the moving fluid domain. An ideal technique is computationally…