相关论文: Curvilinear coordinates for full-core atoms

Recent proposals suggested quantum clock interferometry for tests of the Einstein equivalence principle. However, atom interferometric models often include relativistic effects only in an ad hoc fashion. Here, instead, we start from the…

An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…

A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…

We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…

Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…

The vacuum-polarization correction for bound electrons or muons is examined. The objective is to formulate a framework for calculating the correction from bound-state quantum electrodynamics entirely in coordinate space, including the…

Following a consistent geometrical description previously introduced in Parra-Rodriguez et al. (2024), we present an exact method for obtaining canonically quantizable Hamiltonian descriptions of nonlinear, nonreciprocal quasi-lumped…

We perform a theoretical study of vacuum polarization corrections to the hyperfine structure in many-electron atoms. Calculations are performed for systems of interest for precision atomic tests of fundamental physics belonging to the…

Machine-learning models based on a point-cloud representation of a physical object are ubiquitous in scientific applications and particularly well-suited to the atomic-scale description of molecules and materials. Among the many different…

Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of…

Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…

A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…

Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the…

Several local elliptic coordinates are used to build a new polyelliptic coordinate system which is orthogonal and admits the separation of variables. Such coordinate systems can give the exact solutions of some unsolved problems in quantum…

A new method for finding electronic structure and wavefunctions of electrons in quasiperiodic potential is introduced. To obtain results it uses slightly modified Schrodinger equation in spaces of dimensionality higher than physical space.…

In the low energy region chiral perturbation theory including virtual photons is used to derive the structure of the generating functional. The work we do is performed within the three flavor framework and reaches up to next-to-leading…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

We discuss the possibility of using pair-equations for the construction of the effective Hamiltonian $H_{\rm eff}$ for valence electrons of an atom. The low-energy part of atomic spectrum is found by solving the eigenvalue problem for…