相关论文: Molecular bonding with the RPAx: from weak dispers…
The radiation damping effect on the diamagnetic relativistic pulse accelerator (DRPA) is studied in two-and-half dimensional Particle-in-Cell (PIC) simulation with magnetized electron-positron plasmas. Self-consistently solved radiation…
We analyze the molecular electric dipole moments (PDMs) and static electric dipole polarizabilities of heteronuclear alkali dimers in their ground states by employing coupled-cluster theory, both in the non-relativistic and four-component…
Systems of closely-spaced resonators can be strongly coupled by interactions mediated by scattered electromagnetic fields. In large systems the resulting response has been shown to be more sensitive to these collective interactions than to…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…
The properties of photoassociation (PA) spectra near the intercombination line (the weak transition between $^{1}S_{0}$ and $^{3}P_{1}$ states) of group II atoms are theoretically investigated. As an example we have carried out a…
The random-phase approximation with exchange (RPAE) is used with a $B$-spline basis to compute dynamic dipole polarizabilities of noble-gas atoms and several other closed-shell atoms (Be, Mg, Ca, Zn, Sr, Cd, and Ba). From these, values of…
Efficient computational methods that are capable of supporting experimental measures obtained at constant values of pH and redox potential are important tools as they serve to, among other things, provide additional atomic level information…
A Regge approach to the reaction processes $\gamma p\to\pi^-\Delta^{++}$ and $\gamma p\to\pi^+\Delta^0$ is presented for the description of existing data up to $E_\gamma= 16$ GeV. The model consists of the $t$-channel…
We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to $\approx$5 GV m$^{-1}$…
Starting from the Random Phase Approximation (RPA), we generalize the schematic model of separable interaction defning subspaces of ph excitations with different coupling constants between them. This ansatz simplifies the RPA eigenvalue…
Collisions of $^6$Li$_2$ molecules with free $^6$Li atoms reveal a striking deviation from universal predictions based on long-range van der Waals interactions. Li$_2$ closed-channel molecules are formed in the highest vibrational state…
Transition of an electron from a free to a bound state is critical in determining the qualitative shape of the spectrum in high-order harmonic generation (HHG), and in tomographic imaging of orbitals. We calculate and compare the…
We study an extended Lipkin-Meshkov-Glick model that permits a transition to a deformed phase with a broken continuous symmetry. Unlike simpler models, one sees a persistent zero-frequency Goldstone mode past the transition point into the…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
We consider the dissociation limit for molecules of the type $X_2$ in the Kohn-Sham density functional theory setting, where $X$ can be any element with $N$ electrons. We prove that when the two atoms in the system are torn infinitely far…
A relativistic mean field description of collective excitations of atomic nuclei is studied in the framework of a fully self-consistent relativistic random phase approximation (RRPA). In particular, results of RRPA calculations of multipole…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…
We review the theory and application of adiabatic exchange-correlation (xc-) kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic connection fluctuation dissipation…