Related papers: Global dynamical correlation energies in covariant…
The dynamics of the C($^{3}$P) + O$_{2}$($^3\Sigma_{g}^{-}$) $\rightarrow$ CO($^{1}\Sigma^{+}$)+ O($^{1}$D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical…
The spin correlation coefficient combinations Axx + Ayy, Axx - Ayy and the analyzing powers Ay(theta) were measured for pp-->pnpi+ at beam energies of 325, 350, 375 and 400 MeV. A polarized internal atomic hydrogen target and a stored,…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
The dynamical description of correlated nuclear motion is based on a set of coupled equations of motion for the one-body density matrix $\rho (11';t)$ and the two-body correlation function $c_2(12,1'2';t)$, which is obtained from the…
The density functional determining the Coulomb energy of nuclei is calculated to the first order in $e^2$. It is shown that the Coulomb energy includes three terms: the Hartree energy; the Fock energy; and the correlation Coulomb energy…
By applying the angular-momentum projection (AMP) to the self-consistent axial mean-field solutions with the semi-realistic effective Hamiltonian M3Y-P6, the pairing effects on the pure rotational energy of nuclei, \textit{i.e.}, the…
Calculations of nuclear masses, using nuclear density functional theory, are presented for even-even nuclei spanning the nuclear chart. The resulting binding energy differences can be interpreted in terms of valence proton-neutron…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Built on the seminal works by Jackson-Treiman-Wyld and Ebel-Feldman, we derive the most general free neutron differential decay rate where all massive particles (neutron, proton and electron) are polarized. This introduces 33 new…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
The fusion dynamics for a positive Q-value systems: $^{27}$Al+$^{45}$Sc, at near and deep sub-barrier energies has been investigated using the proximity potentials of Skyrme energy density formalism in semi classical extended Thomas Fermi…
Microscopic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing an accurate global description of nuclear ground states and collective excitations. For spectroscopic applications this…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…
In this paper, we introduce a freeze-out scheme for the dynamical models near the QCD critical point through coupling the decoupled classical particles with the order parameter field. With a modified distribution function that satisfies…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…