相关论文: Exploring the Properties of Light Diatomic Molecul…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…
The study of the magnetic properties of atoms and nuclei was performed. A linear dependence between the strength of the magnetic field at the nucleus and the effective charge divided by the major quantum number were analyzed and explained.…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
Recent improvements in experimental techniques for preparing ultracold molecules that contain alkali atoms (e.g., Li, Na, and K) have been reported. Based on these advances in ultracold molecules, new searches for the electric dipole moment…
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the…
We present an efficient method for rigorous quantum calculations of cross sections for atom-molecule reactive scattering in the presence of a dc electric field. The wavefunction of the reaction complex is expanded in an overcomplete set of…
The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
Heavy polar diatomic molecules are the primary tools for searching for the T-violating permanent electric dipole moment of the electron (eEDM). Valence electrons in some molecules experience extremely large effective electric fields due to…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…