Related papers: Assessment of Low Scaling Approximations to EOM-CC…

The problem is analyzed of extrapolating power series, derived for an asymptotically small variable, to the region of finite values of this variable. The consideration is based on the self-similar approximation theory. A new method is…

Absolute total cross sections for electron capture between slow, highly charged ions and alkali targets have been recently measured. It is found that these cross sections follow a scaling law with the projectile charge which is different…

We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…

In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…

In recent articles [Mishima et al., Phys. Rev. A, 66, 033401(2002); Chao, Phys. Rev. A, 72, 053414 (2005)] it was proposed to use the residue theorem for the exact calculation of the transition amplitude describing strong-field ionization…

The Extreme Deconvolution method fits a probability density to a dataset where each observation has Gaussian noise added with a known sample-specific covariance, originally intended for use with astronomical datasets. The existing fitting…

The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…

In this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClF$_n$, n=1--7; Cl$_2$F and Cl$_3$F$_2$) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides,…

In this paper, channel optimized distributed multiple description vector quantization (CDMD) schemes are presented for distributed source coding in symmetric and asymmetric settings. The CDMD encoder is designed using a deterministic…

Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and…

We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…

We consider in this work quantities that can be obtained as limits of powers of parametrized matrices, for instance the inverse matrix or the logarithm of the determinant. Under the assumption of affine dependence in the parameters, we use…

In this paper, we firstly give a brief introduction of expectation maximization (EM) algorithm, and then discuss the initial value sensitivity of expectation maximization algorithm. Subsequently, we give a short proof of EM's convergence.…

We compare the Wronskian method (WM) and the Schr\"odinger eigenvalue march or canonical function method (SEM--CFM) for the calculation of the energies and eigenfunctions of the Schr\"odinger equation. The Wronskians between linearly…

The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes…

The lowest order constrained variational method is applied to calculate the polarized symmetrical nuclear matter properties with the modern $AV_{18}$ potential performing microscopic calculations. Results based on the consideration of…

Latent class model (LCM), which is a finite mixture of different categorical distributions, is one of the most widely used models in statistics and machine learning fields. Because of its non-continuous nature and the flexibility in shape,…

The article considers the successful implementation of relativistic equation-of-motion coupled cluster method for the electron attachment problem (EA-EOMCC) at the level of single- and double- excitation approximation. The implemented…