相关论文: Correlation Energy Estimators based on M{\o}ller-P…

Improving perturbation theory via a variational optimization has generally produced in higher orders an embarrassingly large set of solutions, most of them unphysical (complex). We introduce an extension of the optimized perturbation method…

We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…

In this work we present an extension of the technique of the order reduction to higher perturbative approximations in an iterative fashion. The intention is also to analyze more carefully the conditions for the validity of the order…

In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…

Relativistic third-order MBPT is applied to obtain energies of ions with two valence electrons in the no virtual-pair approximation (NVPA). A total of 302 third-order Goldstone diagrams are organized into 12 one-body and 23 two-body terms.…

For a symmetric hyperbolic system of the first order, we prove a Carleman estimate under some positivity condition concerning the coefficient matrices. Next, applying the Carleman estimate, we prove an observability $L^2$-estimate for…

First-order energy dissipative schemes in time are available in literature for the Poisson-Nernst-Planck (PNP) equations, but second-order ones are still in lack. This work proposes novel second-order discretization in time and finite…

In finite-size scaling analyses of Monte Carlo simulations of second-order phase transitions one often needs an extended temperature range around the critical point. By combining the parallel tempering algorithm with cluster updates and an…

We derive formulas which connect cumulants of particle numbers observed with efficiency losses with the original ones based on the binomial model. These formulas can describe the case with multiple efficiencies in a compact form. Compared…

The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…

A class of improved estimators is proposed for N-point correlation functions of galaxy clustering, and for discrete spatial random processes in general. In the limit of weak clustering, the variance of the unbiased estimator converges to…

We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…

The states of hydrogen atom with principal quantum number n <= 3 and zero magnetic quantum number in constant homogeneous magnetic field H are considered. The perturbation theory series is summed with the help of Borel transformation and…

An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…

A second order accurate (in time) numerical scheme is proposed and analyzed for the Poisson-Nernst-Planck equation (PNP) system, reformulated as a non-constant mobility $H^{-1}$ gradient flow in the Energetic Variational Approach (EnVarA).…

A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix and the trace is taken by a…

The formulae for correlators K2 and K3 of a given particle observable (e.g. energy or transverse momentum) accounting for the track reconstruction efficiency are presented. Similar to the case of an ideal detector, the correlators can be…

We have obtained the perturbative expressions up to sixth order for the energy of the bound state in a one dimensional, arbitrarily weak, short range finite well, applying a method originally developed by Gat and Rosenstein Ref. [3]. The…

The porous medium equation (PME) is a typical nonlinear degenerate parabolic equation. An energetic variational approach has been studied in a recent work [6], in which the trajectory equation is obtained, and a few first order accurate…

N-point energy correlators are powerful observables for studying strong interactions, with applications ranging from extractions of the strong coupling $\alpha_s$ to probes of jet modification in heavy-ion collisions and determination of…