相关论文: Extended RPA with ground-state correlations

Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…

Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…

Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…

We use a fully self-consistent Hartree$-$Fock (HF) based continuum random phase approximation (CRPA) to calculate strength functions $S(E)$ and transition densities $\rho_t(r)$ for isoscalar giant resonances with multipolarities $L = 0$, 1…

Recent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequency-dependent kernel. While it might appear that this…

We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…

Random matrix theory, which characterizes spectral distributions of infinitely large matrices, plays a central role across diverse fields, including high-dimensional data analysis, ecology, neuroscience, and machine learning. Among its key…

We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…

This article examines the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find the TDHF approximation to be accurate when there are sufficiently many particles and the…

A self-consistent theory of the frequency dependent diffusion coefficient for the Anderson localization problem is presented within the tight-binding model of non-interacting electrons on a lattice with randomly distributed on-site energy…

The operating status of power systems is influenced by growing varieties of factors, resulting from the developing sizes and complexity of power systems; in this situation, the modelbased methods need be revisited. A data-driven method, as…

Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…

Drawing on similarities in Hartree-Fock theory and the theory of matrix product states (MPS), we explore extensions to time evolution, response theory, and Green functions. We derive analytic equations of motion for MPS from the least…

First-order nonadiabatic coupling matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically nonadiabatic processes that are ubiquitous in molecular physics and chemistry. Given the large size of…

The role of the small-norm amplitudes in extended RPA theories such as the particle-particle and hole-hole components of one-body amplitudes and the two-body amplitudes other than two particle - two holes components are investigated for the…

We establish existence and uniqueness of the solution to the Dyson equation for the density-density response function in time-dependent density functional theory (TDDFT) in the random phase approximation (RPA). We show that the poles of the…

The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

We apply in a schematic model a theory beyond mean-field, namely Stochastic Time-Dependent Hartree-Fock (STDHF), which includes dynamical electron-electron collisions on top of an incoherent ensemble of mean-field states by occasional…

Different sets of metastable states can be reached in glassy systems below some transition temperature depending on initial conditions and details of the dynamics. This is investigated for the Sherrington-Kirkpatrick spin glass model with…