Related papers: Simplification of the Fermi-L\"owdin Self-Interact…

We propose a simplification of the full "2 sets" Time dependent Self Interaction Correction (TD-SIC) method, applying the Optimized Effective Potential (OEP) method. The new resulting scheme is called time-dependent "Generalized SIC-OEP". A…

We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…

We propose a practical method for accurately evaluating molecular energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme comprises two complementary methods: quantum dominant…

In this article, we formulate a monolithic optimal control method for general time-dependent Fluid-Structure Interaction (FSI) systems with large solid deformation. We consider a displacement-tracking type of objective with a constraint of…

In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) method. By variationally optimizing spinor orbitals and…

A simple effective model for the intermediate-density regime is constructed from the high-density effective theory of quantum chromodynamics (QCD). In the effective model, under a renormalization-group (RG) scaling towards low momenta, the…

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…

A symbol-based multi-layer iterative successive interference cancellation (MLISIC) algorithm is proposed to eliminate the inter-symbol interference (ISI) for faster-than-Nyquist (FTN) signaling. The computational complexity of the proposed…

We study a mixture of fermionic and bosonic cold atoms on a two-dimensional optical lattice, where the fermions are prepared in two hyperfine (isospin) states and the bosons have Bose-Einstein condensed (BEC). The coupling between the…

We investigate the superfluidity of attractive Fermi gas in a square optical lattice with spin-orbit coupling (SOC). We show that the system displays a variety of new filling-dependent features. At half filling, a quantum phase transition…

In this work we present a very simple and efficient numerical scheme which can be applied to study the dynamics of bosonic systems like, for instance, spinor Bose-Einstein condensates with nonlocal interactions but equally well works for…

3D Dirac semimetals are an emerging class of materials that possess topological electronic states with a Dirac dispersion in their bulk. In nodal-line Dirac semimetals, the conductance and valence bands connect along a closed path in…

This paper focuses on optimal beamforming to maximize the mean signal-to-noise ratio (SNR) for a reconfigurable intelligent surface (RIS)-aided MISO downlink system under correlated Rician fading. The beamforming problem becomes non-convex…

Three-field Fluid-Structure Interaction (FSI) formulations for fluid and solid are applied and compared to the standard two field-one field formulation for fluid and solid, respectively. Both formulations are applied in a non linear setting…

A Fermi-liquid (FL) with spin-orbit coupling (SOC) supports a special type of collective modes--chiral spin waves--which are oscillations of magnetization even in the absence of the external magnetic field. We study the chiral spin waves of…

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…

We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…

The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then…

A microscopic calculation of cross sections for fusion of oxygen isotopes $^{16}$O, $^{22}$O and $^{24}$O is presented. Fermionic Molecular Dynamics wave functions are used to describe the fully antisymmetrized and angular momentum…

Reconfigurable intelligent surface (RIS) is an excellent use case for line-of-sight (LOS) based technologies such as free-space optical (FSO) communications. In this paper, we analyze the performance of RIS-empowered FSO (RISE-FSO) systems…