Related papers: Simplification of the Fermi-L\"owdin Self-Interact…
Perdew-Zunger self-interaction correction (PZSIC) reintroduces an exact constraint to approximate density functional theory (DFT), but can paradoxically degrade performance and is not systematically improvable. We use the Adiabatic…
Confocal microscopy in combination with real-space particle tracking has proven to be a powerful tool in scientific fields such as soft matter physics, materials science and cell biology. However, 3D tracking of anisotropic particles in…
Existing methods for rotation estimation between two spherical ($\mathbb{S}^2$) patterns typically rely on spherical cross-correlation maximization between two spherical function. However, these approaches exhibit computational complexities…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
We derive the universal relations for an ultracold two-component Fermi gas with spin-orbit coupling (SOC) $\sum_{\alpha,\beta=x,y,z}\lambda_{\alpha\beta}\sigma_{\alpha}p_{\beta}$, where $p_{x,y,z}$ and $\sigma_{x,y,z}$ are the single-atom…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
The choice of a figure 8 shape for the booster and collider rings of MEIC opens wide possibilities for preservation of the ion polarization during beam acceleration as well as for control of the polarization at the collider's interaction…
Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
The performance of organic solar cells (OSCs) can be greatly improved by incorporating silica-coated gold nanorods (Au@SiO2 NRs) at the interface between the hole transporting layer and the active layer due to the plasmonic effect. The…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However, its practical application to quantum…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
We demonstrate that accurate computation of the spectral proper orthogonal decomposition (SPOD) critically depends on the choice of frequency resolution. Using both artificially generated data and large-eddy simulation data of a turbulent…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
As one of the six usage scenarios of the sixth generation (6G) mobile communication system, integrated sensing and communication (ISAC) has garnered considerable attention, and numerous studies have been conducted on radio-frequency…
This paper proposes a novel pattern-reconfigurable fluid reconfigurable intelligent surface (FRIS) framework, where each fluid element can dynamically adjust its radiation pattern based on instantaneous channel conditions. To evaluate its…
LiDAR odometry can achieve accurate vehicle pose estimation for short driving range or in small-scale environments, but for long driving range or in large-scale environments, the accuracy deteriorates as a result of cumulative estimation…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…