Zobrazeno 1 - 10
of 77
pro vyhledávání: '"Jeszenszki, Péter"'
This work is concerned with two-spin-1/2-fermion relativistic quantum mechanics, and it is about the construction of one-particle projectors using an inherently two(many)-particle, `explicitly correlated' basis representation, necessary for good nume
Externí odkaz:
http://arxiv.org/abs/2406.07086
The development of computational resources has made it possible to determine upper bounds for atomic and molecular energies with high precision. Yet, error bounds to the computed energies have been available only as estimates. In this paper, the Poll
Externí odkaz:
http://arxiv.org/abs/2301.02827
Autor:
Jeszenszki, Péter, Mátyus, Edit
The triplet contribution is computed to the 1 and 2 $^1S^\text{e}_0$ states of the He atom, to the $1\ ^1S^\text{e}_0$ state of the Li$^+$ and Be${^{2+}}$ ions, and to the $X\ ^1\Sigma_\text{g}^+$ ground state of the H$_2$ molecule by extensive use o
Externí odkaz:
http://arxiv.org/abs/2211.14180
Interactions in atomic and molecular systems are dominated by electromagnetic forces and the theoretical framework must be in the quantum regime. The physical theory for the combination of quantum mechanics and electromagnetism, quantum electrodynami
Externí odkaz:
http://arxiv.org/abs/2211.02389
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be attributed to
Externí odkaz:
http://arxiv.org/abs/2206.11681
The Breit interaction is implemented in the no-pair variational Dirac-Coulomb (DC) framework using an explicitly correlated Gaussian basis reported in the previous paper [Paper I: P. Jeszenszki, D. Ferenc, and E. M\'atyus (2022)]. Both a perturbative
Externí odkaz:
http://arxiv.org/abs/2110.06647
The Dirac-Coulomb equation with positive-energy projection is solved using explicitly correlated Gaussian functions. The algorithm and computational procedure aims for a parts-per-billion convergence of the energy to provide a starting point for furt
Externí odkaz:
http://arxiv.org/abs/2110.06638
This paper elaborates the integral transformation technique of [K. Pachucki, W. Cencek, and J. Komasa, J. Chem. Phys. 122, 184101 (2005)] and uses it for the case of the non-relativistic kinetic and Coulomb potential energy operators, as well as for
Externí odkaz:
http://arxiv.org/abs/2106.10355
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei approximation. The proc
Externí odkaz:
http://arxiv.org/abs/2103.04923
Publikováno v:
Phys. Rev. Research 2, 043270 (2020)
A hyperbolic singularity in the wave-function of $s$-wave interacting atoms is the root problem for any accurate numerical simulation. Here we apply the transcorrelated method, whereby the wave-function singularity is explicitly described by a two-bo
Externí odkaz:
http://arxiv.org/abs/2002.05987