Related papers: Efficient computational methods for rovibrational …
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.…
Physics based emulators offer a fast and reliable replacement for an exact solution of the scattering problem in nuclear physics. Previous work developed a reduced-basis emulator for single-channel elastic scattering using an optical…
Traditional close-coupling methods suppose an expansion of the total wave function in terms of inner stationary states of colliding subsystems. In the case of hadronic atoms, a similar expansion has to involve, \emph{inter alia}, low…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
We demonstrate that when two colliding nuclei approach each other, their quantum vibrations are damped near the touching point. We show that this damping is responsible for the fusion hindrance phenomena measured in the deep sub-barrier…
The RPA long range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e, e') and (e, e'p) measurements. Here the Random Phase Approximation (RPA) theory, implemented…
A scattering resonance is one of the most striking quantum effects in low-temperature molecular collisions. Predicted decades ago theoretically, they have only been resolved experimentally for systems involving at most four atoms. Extension…
We present a new method for state preparation using the Unitary Vibrational Coupled-Cluster (UVCC) technique. Our approach utilizes redundancies in the Hilbert space in the direct mapping of vibrational modes into qubits. By eliminating…
R-matrix calculations on electron collisions with CO are reported whose aim is to identify any higher-lying resonances above the well-reported and lowest $^2\Pi$ resonance at about 1.6~eV. Extensive tests with respect to basis sets, target…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
The charge transfer in low energy (0.25 to 150 eV/amu) H($nl$) + He$^+(1s)$ collisions is investigated using a quasi-molecular approach for the $n=2,3$ as well as the first two $n=4$ singlet states. The diabatic potential energy curves of…
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
Experimental measurements and theoretical calculations of state-to-state rate coefficients for rotational energy transfer of CO in collision with H$_2$ are reported at the very low temperatures prevailing in dense interstellar clouds (5 -…
We consider a simple model of a Josephson junction phase qubit coupled to a solid-state nanoelectromechanical resonator. This and many related qubit-resonator models are analogous to an atom in an electromagnetic cavity. When the systems…
Accurate photodissociation cross sections have been computed for transitions from the X $^1\Sigma^+$ ground electronic state of CS to six low-lying excited electronic states. New ab initio potential curves and transition dipole moment…
The best 3-channel projectile-inelastic [H(1s)+Ps(1s,2s,2p)] close-coupling approximation (CCA) is performed for positronium (Ps) and hydrogen (H) collision considering both the atoms in ground states at the incident channel. The s-wave…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…