Related papers: On the performance of QTP functionals applied to s…
By inferring the dynamic permittivity of different material media from the observations and calculating dynamic electric dipole polarizabilties of the Li through Cs alkali atoms, precise values of $C_3$ coefficients were estimated in Phys.…
We investigate the impact of noise processes on high-precision pulsar timing. Our analysis focuses on the measurability of the second spin frequency derivative $\ddot{\nu}$. This $\ddot{\nu}$ can be induced by several factors including the…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We present the frequency redistribution function for the polarized three-term atom of the $\Lambda$-type in the collisionless regime, and we specialize it to the case where both the initial and final terms of the three-state transition are…
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…
We develop a general framework for identifying phase reduced equations for finite populations of coupled oscillators that is valid far beyond the weak coupling approximation. This strategy represents a general extension of the theory from…
Based on the extended optical model approach in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous $\chi^{2}$ analyses are performed for elastic scattering and fusion cross section data…
We propose a theoretical and computational approach to investigate temporal behavior of a nonlinear polarization in perturbative regime induced by an intense and ultrashort pulsed electric field. First-principles time-dependent density…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
We generate three families of extended covariant density functionals of nuclear matter that have varying slope of symmetry energy and skewness at nuclear saturation density, but otherwise share the same basic parameters (symmetry energy,…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
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…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piece-wise linearity of the total energy as a function of the fractional addition/removal of an electron to/from…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
We revisited the electronic structure parameters used to interpret the hyperfine structure of neutral polonium. We used a computational scheme that treats relativistic and high-order electronic correlation effects within the coupled cluster…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We have conducted a thorough theoretical and numerical investigation of the electronic susceptibility, polarizability, plasmons, their damping rates, as well as the static screening in pseudospin-1 Dirac cone materials with a flat band, or…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
The pion-polarizability functions are structure functions of pion-Compton scattering. They can be assessed in high-energy pion-nucleus bremsstrahlung reactions, $\pi^- +A\to\pi^- +\gamma +A$. We present numerical expectations for…