相关论文: Two-step method for precise calculation of core pr…
Topological integral transforms have found many applications in shape analysis, from prediction of clinical outcomes in brain cancer to analysis of barley seeds. Using Euler characteristic as a measure, these objects record rich geometric…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, $\mathcal{E}_{\text{eff}}$, with improved efficiency and robustness over the previous state of the art. The enhanced…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
An improved formalism of the two-neutrino double-beta decay ($2\nu\beta\beta$-decay) rate is presented, which takes into account the dependence of energy denominators on lepton energies via the Taylor expansion. Till now, only the leading…
The combination of the configuration interaction method and all-order single-double coupled-cluster technique is used to calculate excitation energies, ionization potentials and static dipole polarizabilities of superheavy elements…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method…
Traditional theory of many-electron atoms and ions is based on the coefficients of fractional parentage and matrix elements of tensorial operators, composed of unit tensors. Then the calculation of spin-angular coefficients of radial…
The ability to consistently distinguish real protein structures from computationally generated model decoys is not yet a solved problem. One route to distinguish real protein structures from decoys is to delineate the important physical…
Power counting is applied to relativistic mean-field energy functionals to estimate contributions to the energy from individual terms. New estimates for isovector, tensor, and gradient terms in finite nuclei are shown to be consistent with…
We have performed high-precision calculations of the hyperfine structure for n 2S_1/2 and n 2P_1/2 states of the alkali-metal atoms Rb, Cs, and Fr across principal quantum number n, and studied the trend in the size of the correlations. Our…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
Precision calculations of the fine and hyperfine structure of muonic atoms are performed in a relativistic approach and results for muonic 205 Bi, 147 Sm, and 89 Zr are presented. The hyperfine structure due to magnetic dipole and electric…
In any ab initio molecular orbital (MO) calculations, the major task involves the computation of the so-called molecular multi-center integrals. Multi-center integral calculations is a very challenging mathematical problem in nature.…
Quantum-information-inspired experiments in nuclear magnetic resonance spectroscopy may yield a pathway towards determining molecular structure and properties that are otherwise challenging to learn. We measure out-of-time-ordered…
Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…
We calculate the self-energy and the vertex radiative corrections to the effect of parity nonconservation in heavy atoms. The sum of the corrections is of the form ${\cal A}\ln(\lambda_C/r_0)+{\calB}$, where ${\cal A}$ and ${\cal B}$ are…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…