Related papers: Reference Energies for Intramolecular Charge-Trans…
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT) excitations while remaining computationally…
Rovibrational transitions in the hydrogen and antihydrogen molecular ions $H_2^+$ and $\overline{H}_2^-$ offer the possibility of testing Lorentz and CPT symmetry to extremely high precision, in principle attaining $O(10^{-17})$. In this…
We report a Cu $K$-edge resonant inelastic x-ray scattering (RIXS) study of charge-transfer excitations in the 2-8 eV range in the structurally simple compound HgBa$_2$CuO$_{4+\delta}$ at optimal doping ($T_{\rm c} = 96.5 $ K). The spectra…
We present a theoretical study of charge transfer in collisions of excited ($n=2,3$) hydrogen atoms with He$^+$ and in collisions of excited ($n=2,3$) helium atoms with H$^+$, extending the results of Phys. Rev. A 82 012708 (2010). A…
Although the convergent close-coupling (CCC) method has achieved unprecedented success in obtaining accurate theoretical cross sections for electron-atom scattering, it generally fails to yield converged energy distributions for ionization.…
We investigate by means of Dynamical Mean-Field Theory the crossover from BCS superconductivity to Bose-Einstein (BE) condensation of preformed pairs in the attractive Hubbard model. We follow the evolution of the two energy scales…
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Charge-changing cross sections $\sigma_\mathrm{CC}$ for $^{42\textrm{--}51}$Ca on a carbon target at around 280~MeV/nucleon have been measured. The measured $\sigma_\mathrm{CC}$ values differ significantly from the previously developed…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
We present a comprehensive study of the electronic transitions in neutral cadmium (Cd I) with a focus on forbidden transitions, motivated by recent advances in laser technology and the growing relevance of cadmium in quantum gas research,…
$ $An experiment has been carried out for studying the cluster structure of $^9$Be induced by the $^3$He ions at the energy of 30 MeV. As results of the nuclear reaction $^3$He + $^9$Be the differential cross sections for the exit channels…
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transition cross…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
The deuteron charge - exchange reaction pD->n(pp) for the low values of momentum transfer and small excitation energies of final pp - pair is considered in the framework of Bethe - Salpeter approach. The method of calculation of the…
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal complexes (TMCs) in multiple spin states…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
This work presents the automatic generation of analytic first derivatives of the energy for general coupled-cluster models using the \text{tenpi} toolchain. We report the first implementation of expectation values for CCSDT and CCSDTQ…
We report calculations of energy levels, radiative rates, and electron impact excitation rates for transitions in Li-like ions with 12 <= Z <= 20. The GRASP (general-purpose relativistic atomic structure package) is adopted for calculating…