相关论文: Predicting Core Electron Binding Energies in Eleme…

We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…

Finite temperature field theory is used to calculate the correction to the mass of the electron in plasma with finite temperature and arbitrary chemical potential, and the results are applied to the core regions of type II supernovae (SNe).…

Spurred by the recent complete determination of the weak currents in two-nucleon systems up to ${\cal O}(Q^3)$ in heavy-baryon chiral perturbation theory, we carry out a parameter-free calculation of the threshold $S$-factors for the solar…

Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…

A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…

Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…

We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…

A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…

Large-scale relativistic calculations are performed for the transition energy and line strength of the $ 1s^{2} 2s 2p$ $^1P_{1} \,-\ 1s^{2} 2s^{2}$ $^1S_{0} $ transition in Be-like carbon. Based on the multiconfiguration…

Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a $\Delta$ Kohn-Sham ($\Delta$KS) scheme corrected by offsets that are highly…

The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…

Constrained-occupancy self-consistent-field ($\Delta$SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principles. Using the two distinct approaches, we study the O…

Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large degree of dynamic electron correlation, and, in some cases,…

Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…

In a recent contribution to this journal, it was shown that the transition temperatures of optimal high-Tc compounds obey the algebraic relation, Tc0 = kB-1{\beta}/\ell{\zeta}, where \ell is related to the mean spacing between interacting…

We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…

We report first ab initio relativistic correlation calculations of potential curves for ten low-lying electronic states, effective electric field on the electron and hyperfine constants for the ^3\Delta_1 state of cation of a heavy…

Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…

We compute the thermal conductivity and electrical resistivity of solid hcp Fe to pressures and temperatures of Earth's core. We find significant contributions from electron-electron scattering, usually neglected at high temperatures in…

X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…