Related papers: Highly Accurate Expectation Values Using High-Orde…
We report calculations of the high-order harmonic spectra of few-atomic clusters of two noble gases, helium and krypton, subjected to laser pulses of intensities above $10^{13}$ W/cm\textsuperscript{2}. We employ a fully \textit{ab intio}…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
We use the Effective Field Theory (EFT) framework to compute the mass quadrupole moment, the equation of motion, and the power loss of inspiralling compact binaries at the second order in the Post-Newtonian (PN) approximation. We present…
First-principles calculation of the standard formation enthalpy, $\Delta H_f^\circ$ (298K), in such large scale as required by chemical space explorations, is amenable only with density functional approximations (DFAs) and some composite…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
We calculate the electric dipole moment (EDM) of the nuclei $^7$Li and $^{11}$B in the cluster model with $\alpha$ ($^4$He) and triton ($^3$H) clusters as degrees of freedom. The $^7$Li and $^{11}$B nuclei are treated in the two- and…
In an attempt to improve on our earlier W3 theory [J. Chem. Phys. {\bf 120}, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected quadruple excitations ($\hat{T}_4$), inclusion of connected…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
In the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series of highly-accurate vertical transition energies for intramolecular charge-transfer transitions occurring in…
Accurate calculations of electric dipole polarizabilities ($\alpha_d$), quadrupole moments ($\Theta$), and quadrupole polarizabilities ($\alpha_q$) for the clock states of the singly charged calcium (Ca$^+$) and ytterbium (Yb$^+$) ions are…
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…
The electric dipole transitions $\chi_{bJ}(1P)\to \gamma\Upsilon(1S)$ with $J=0,1,2$ and $h_{b}(1P)\to \gamma\eta_{b}(1S)$ are computed using the weak-coupling version of a low-energy effective field theory named potential non-relativistic…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
Searching for an accurate optical clock which can serve as a better time standard than the present day atomic clock is highly demanding from several areas of science and technology. Several attempts have been made to built more accurate…
The electric dipole moments of closed-shell atoms are sensitive to the parity and time-reversal violating phenomena in the nucleus. The nuclear Schiff moment is one such property, it arises from the parity and time reversal violating…
A recently developed method, introduced in Phys. Rev. Lett. 94 (2005) 180403, Phys. Rev. B 72 (2005) 064302, Phys. Lett. A 344 (2005) 84, systematically improved the convergence of generic path integrals for transition amplitudes. This was…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
Precision tests of QCD perturbation theory are not readily available from experimental data. The main reasons are systematic uncertainties due to the confinement of quarks and gluons, as well as kinematical constraints which limit the…