相关论文: Complete basis set extrapolation of electronic cor…

The homogeneous electron gas is a system which has many applications in chemistry and physics. However, its infinite nature makes studies at the many-body level complicated due to long computational run times. Because it is size extensive,…

We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…

In engineering, it is a common desire to couple existing simulation tools together into one big system by passing information from subsystems as parameters into the subsystems under influence. As executed at fixed time points, this data…

Simple unsmoothed formulas to compute the Riemann zeta function, and Dirichlet $L$-functions to a power-full modulus, are derived by elementary means (Taylor expansions and the geometric series). The formulas enable square-root of the…

This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…

In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…

For the nonparametric regression models with covariates contaminated with normal measurement errors, this paper proposes an extrapolation algorithm to estimate the nonparametric regression functions. By applying the conditional expectation…

We study the correlation energy associated with the pair fluctuations in BCS theory. We use a schematic two-level pairing model and discuss the behavior of the correlation energy across shell closures, including the even-odd differences. It…

By intentionally underestimating the rate of convergence of exact-diagonalization values for the mass or energy gaps of finite systems, we form families of sequences of gap estimates. The gap estimates cross zero with generically nonzero…

Calculating dipole moments with high-order basis sets is generally only possible for the light molecules, such as water. A simple, yet highly effective strategy of obtaining high-order dipoles with small, computationally less expensive…

The calculation of the correlation functions of Bethe ansatz solvable models is very difficult problem. Among these solvable models spin 1/2 XXX chain has been investigated for a long time. Even for this model only the nearest neighbor and…

Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…

An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…

A new sampling methodology based on incomplete cosine expansion series is presented as an alternative to the traditional sinc function approach. Numerical integration shows that this methodology is efficient and practical. Applying the…

Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…

This paper is a summary of the general approach outlined in my previous papers toward proving the riemann hypothesis. Numerical and graphical proof of the Riemann Hypothesis is presented with analytical arguments although more work needs…

We propose and implement a fast, universally applicable method for extracting the angular power spectrum C_l from CMB temperature maps by first estimating the correlation function \xi(\theta). Our procedure recovers the C_l's using N^2 (but…

In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two electrons. The benefit of such an…

We compute the electric dipole polarizability of 48Ca with an increased precision by including more correlations than in previous studies. Employing the coupled-cluster method we go beyond singles and doubles excitations and include…

Sequences of experimental ground-state energies are mapped onto concave patterns cured from convexities due to pairing and/or shell effects. The same patterns, completed by a list of excitation energies, can be used to give numerical…