Related papers: Highly accurate HF dimer ab initio potential energ…
Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…
We develop a shell model (SM) for potassium dihydrogen phosphate (KDP) which is fitted to ab initio (AI) results that include nonlocal van der Waals corrections. The SM is comprehensively tested by comparing results of structural,…
Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…
High-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense laser pulse is computed and analyzed with potential energy surfaces for electron motion (ePES) constructed from a model of localized electron wave packets…
The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional ground-state potential energy surface (PES)…
It is shown for two electron atoms that ground-state wavefunctions of the form \begin{equation} \Psi(\vec{r_{1}}, \vec{r_{2}})=\phi(\vec{r_{1}})\phi(\vec{r_{2}})(\cosh ar_{1}+\cosh ar_{2})(1+0.5 r_{12}e^{-b r_{12}}) \end{equation} where…
The ground state hyperfine splitting of positronium $\Delta_{\mathrm{HFS}}$ is sensitive to high order corrections of quantum electrodynamics (QED) in bound state. The theoretical prediction and the averaged experimental value for…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
Reflecting the increasing interest in quantum computing, the variational quantum eigensolver (VQE) has attracted much attentions as a possible application of near-term quantum computers. Although the VQE has often been applied to quantum…
The ground state hyperfine splitting of positronium, $\Delta_{\mathrm{HFS}}$, is sensitive to high order corrections of QED. A new calculation up to $\mathrm{O}(\alpha ^3 \ln \alpha)$ has revealed a $3.9\sigma$ discrepancy between the QED…
We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (NV$^-$) and the silicon-vacancy (SiV$^0$) centers in diamond…
We systematically investigate the underlying relations among different levels of approximation for simulating electronic de-excitations, with a focus on modeling X-ray emission spectroscopy (XES). Using Fermi's golden rule and explicit…
Several pool-based active learning algorithms (AL) were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical and empirical results suggest that superior strategies can be…
This paper presents an a priori error analysis of the hp-version of the boundary element method for the electric field integral equation on a piecewise plane (open or closed) Lipschitz surface. We use H(div)-conforming discretisations with…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
The rate constants for the formation, destruction, and collisional excitation of SH$^+$ are calculated from quantum mechanical approaches using two new SH$_2^+$ potential energy surfaces (PESs) of $^4A''$ and $^2A''$ electronic symmetry.…