相关论文: On the relationship between parametric two-electro…

The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…

Charged plasma and Fermi liquid are two distinct states of electronic matter intrinsic to dilute two-dimensional electron systems at elevated and low temperatures, respectively. Probing their thermodynamics represents challenge because of…

In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order M{\o}ller-Plesset perturbation theory (MP2) energies. The working equations are formulated in terms of the usual intermediates of…

Electron energy-loss spectroscopy (EELS) and cathodoluminescence (CL) are widely used experimental techniques for characterization of nanoparticles. The discrete dipole approximation (DDA) is a numerically exact method for simulating…

When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…

We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…

Fermionic reduced density matrices summarize the key observables in fermionic systems. In electronic systems, the two-particle reduced density matrix (2-RDM) is sufficient to determine the energy and most physical observables of interest.…

Gap solitons near a band edge of a spatially periodic nonlinear PDE can be formally approximated by solutions of Coupled Mode Equations (CMEs). Here we study this approximation for the case of the 2D Periodic Nonlinear Schr\"{o}dinger /…

The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…

A unitary coupled-cluster (UCC)-based self-consistent electron propagator theory (EPT) is proposed for the description of electron-detached and electron-attached states. Two practical schemes, termed IP/EA-UCC3 and IP/EA-qUCCSD, are…

We show that in two dimensions (2D) a systematic expansion of the self-energy and the effective interaction of the dilute electron gas in powers of the two-body T-matrix T_0 can be generated from the exact hierarchy of functional…

We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…

Starting from the general expression for the ground state correlation energy in the adiabatic connection fluctuation dissipation theorem (ACFDT) framework, it is shown that the dielectric matrix formulation, which is usually applied to…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

We present analytic estimates for the energy levels of N electrons (N = 2 - 5) in a two-dimensional parabolic quantum dot. A magnetic field is applied perpendicularly to the confinement plane. The relevant scaled energy is shown to be a…

We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We…

Compressive sensing (CS) has attracted significant attention in parameter estimation tasks, where parametric dictionaries (PDs) collect signal observations for a sampling of the parameter space and yield sparse representations for signals…

Tensor network algorithms have proven to be very powerful tools for studying one- and two-dimensional quantum many-body systems. However, their application to three-dimensional (3D) quantum systems has so far been limited, mostly because…

We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…

The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction with the surrounding environment is modeled through an…