相关论文: Tuning the range separation parameter in periodic …

We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…

Embodying the principle of simulation intelligence, digital twin (DT) systems construct and maintain a high-fidelity virtual model of a physical system. This paper focuses on ray tracing (RT), which is widely seen as an enabling technology…

The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…

We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…

Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…

This article proposes novel sparsity-aware space-time adaptive processing (SA-STAP) algorithms with $l_1$-norm regularization for airborne phased-array radar applications. The proposed SA-STAP algorithms suppose that a number of samples of…

Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…

Achieving resolution in the sub-Rayleigh regime (superresolution) is one of the rapidly developing topics in quantum optics and metrology. Recently, it was shown that perfect measurement based on spatial mode demultiplexing (SPADE) in…

In this paper we present an adaptive discretization technique for solving elliptic partial differential equations via a collocation radial basis function partition of unity method. In particular, we propose a new adaptive scheme based on…

In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock…

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…

A two-state system (TSS) under time-periodic perturbations (to be regarded as input signals) is studied in connection with self-tuning (ST) of threshold and stochastic resonance (SR). By ST, we observe the improvement of signal-to-noise…

The aim of this paper is to illustrate both analytically and numerically the interplay of two fundamentally distinct non-Hermitian mechanisms in a deep subwavelength regime. Considering a parity-time symmetric system of one-dimensional…

A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory…

In this paper, the hybrid sparse/diffuse (HSD) channel model in frequency domain is proposed. Based on the structural analysis on the resolvable paths and diffuse scattering statistics in the channel, the Hybrid Atomic-Least-Squares (HALS)…

This paper proposed an transient-based optimal parametric tuning method for power system stabilizer (PSS) based on trajectory sensitivity (TS) analysis of hybrid system, such as hybrid power system (HPS). The main objective is to explore a…

The phase shift rules enable the estimation of the derivative of a quantum state with respect to phase parameters, providing valuable insights into the behavior and dynamics of quantum systems. This capability is essential in quantum…

A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation…

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous…

Parameter shift rules are instrumental for derivatives estimation in a wide range of quantum algorithms, especially in the context of Quantum Machine Learning. Application of single-gap parameter shift rule is often not possible in…