相关论文: Adaptively compressed exchange in LAPW

This study investigates the thermodynamic properties of face-centered cubic lead (fcc-Pb) using ab-initio methods within the quasi-harmonic approximation (QHA), examining the influence of spin-orbit coupling (SOC) and the…

A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…

The procedure for the energy calibration of the high granularity electromagnetic calorimeter PHOS of the ALICE experiment is presented. The methods used to perform the relative gain calibration, to evaluate the geometrical alignment and the…

We investigate the numerical accuracy of the extended Koopmans's theorem (EKT) in reproducing the full configuration interaction (FCI) and complete active-space configuration interaction (CAS-CI) ionization energies (IEs) of atomic and…

We examine the influence of the relativistic effects within the linear augmented plane wave method (LAPW) for solids and propose a few alternative ways to accurately take them into account: (1) we introduce new radial dependencies for LAPW…

We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…

We show in this note how many electron irreducible representations of the Lorentz group L can be expressed in terms of the sums of Slater determinants and principal minors. In this way the full configuration wave function of quantum…

Analog beamforming greatly reduces the implementation cost of massive antenna transceivers by using only one up/down-conversion chain. However, it incurs a large pilot overhead when used with conventional channel estimation (CE) techniques.…

A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…

Counterfactual explanations (CEs) provide recourse recommendations for individuals affected by algorithmic decisions. A key challenge is generating CEs that are robust against various perturbation types (e.g. input and model perturbations)…

We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…

The HERA experiments have collected interesting luminosity samples with both polarized and unpolarized lepton beams. The polarized CC data are directly sensitive to right handed charged currents. The data are in agreement with the SM…

Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using…

Link adaptation, in particular adaptive coded modulation (ACM), is a promising tool for bandwidth-efficient transmission in a fading environment. The main motivation behind employing ACM schemes is to improve the spectral efficiency of…

Energy beamforming (EB) is a key technique to enhance the efficiency of wireless power transfer (WPT). In this paper, we study the optimal EB under per-antenna power constraint (PAC) which is more practical than the conventional sum-power…

The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate…

Chemical exchange observed by NMR saturation transfer (CEST) and spin-lock (SL) experiments provide an MRI contrast by indirect detection of exchanging protons. The determination of the relative concentrations and exchange rates is commonly…

The dispersion coefficient of the constant phase element (CPE) is typically treated as an empirical fitting parameter in the analysis of impedance spectroscopy data, with no clear physical meaning. Here we seek to establish a energy-based…

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…

The ground-state properties of Fe, Co, and Ni are studied with the linear-augmented-plane-wave (LAPW) method and norm-conserving pseudopotentials. The calculated lattice constant, bulk modulus, and magnetic moment with both the…