相关论文: Calculation of ionization within the close-couplin…

Independent Component Analysis (ICA) is a classical method for recovering latent variables with useful identifiability properties. For independent variables, cumulant tensors are diagonal; relaxing independence yields tensors whose zero…

Electron-impact ionization cross sections for the 1s2s 1S and 1s2s 3S metastable states of Li+ are calculated using both perturbative distorted-wave and non-perturbative close-coupling methods. Term-resolved distorted-wave calculations are…

The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…

This work is an enquiry into the circumstances under which entropy methods can give an answer to the questions of both quantum separability and classical correlations of a composite state. Several entropy functionals are employed to examine…

Two basic correlation functions are calculated for a model of $N$ harmonically interacting identical particles in a parabolic potential well. The density and the pair correlation function of the model are investigated for the boson case.…

We have developed one electron detachment theory from a closed-shell atomic configuration in the relativistic Fock-space coupled-cluster ansatz. Using this method, we determine sensitivity coefficients to the variation of the fine structure…

A classical approximation to time dependent quantum mechanical scattering in the M\o{}ller formalism is presented. Numerically, our approach is similar to a standard Classical-Trajectory-Monte-Carlo calculation. Conceptually, however, our…

We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two…

The quark-meson-coupling model is used to study droplet formation from the liquid-gas phase transition in cold asymmetric nuclear matter. The critical density and proton fraction for the phase transition are determined in the mean field…

We show that the Zassenhaus decomposition for the exponential of the sum of two non-commuting operators, simplifies drastically when these operators satisfy a simple condition, called the no-mixed adjoint property. An important application…

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…

Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronically canonical, constant-charge and electronically…

Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole…

Today, the electron affinity is experimentally well known for most of the elements and is a useful guideline for developing ab initio computational methods. However, the measurements of isotope shifts on the electron affinity are limited by…

Trapped ions are among the leading candidates for quantum computing technologies. Interfacing ion qubits in separate traps and interfacing ion qubits with superconducting qubits are two of the many challenges to scale up quantum computers.…

Numerical methods capable of handling nonequilibrium impurity models are essential for the study of transport problems and the solution of the nonequilibrium dynamical mean field theory (DMFT) equations. In the strong correlation regime,…

Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the…

The Continuum-Discretized Coupled-Channels (CDCC) has been successfully employed to describe elastic and breakup of nuclear reactions induced by weakly bound projectiles. In this contribution, we review some other, less widespread…

Development of the method of CDCC (Continuum-Discretized Coupled-Channels) from the level of three-body CDCC to that of four-body CDCC is reviewed. Introduction of the pseudo-state method based on the Gaussian expansion method for…

We present here a short and subjective review of methods for calculating charge transfer couplings. Although we mostly focus on Density Functional Theory, we discuss a small subset of semiempirical methods as well as the…