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We carry out a detailed study of the role of electronic interaction on $p$ oxygen orbitals in a Mott insulator oxide (UO$_2$) and a charge transfer oxide (TiO$_2$). First, we calculate values of effective interactions \Uff, \Upp{} and…
Using the self-consistent field approximation, the static concentration waves approach and the Onsager-type kinetics equations, the descriptions of both the statistical thermodynamics and the kinetics of an atomic ordering of D019 phase are…
Ab initio calculations of nuclei face the challenge of simultaneously describing strong short-range internucleon correlations and the long-range properties of weakly-bound halo nucleons. Natural orbitals, which diagonalize the one-body…
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the method by applying it to the helium atom, the hydrogen and…
We carry out an analysis of $\pi\pi$ scattering in the $IJ=00$, $11$ and $20$ channels in configuration space up to a maximal center-of-mass energy $\sqrt{s}=1.4$ GeV. We separate the interaction into two regions marked by an elementarity…
Conventional photoemission orbital tomography based on Fourier iterative method enables us to extract a projected two-dimensional (2D) molecular orbital from a 2D photoelectron momentum map (PMM) of planar $\pi$-conjugated molecules in a…
The form factors of the $\pi \rho$ and $\pi \omega$ radiative transitions are evaluated within a light-front constituent quark model, using for the first time the eigenfunctions of a light-front mass operator reproducing the meson mass…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
High entropy oxides (HEOs) are a rapidly emerging class of functional materials consisting of multiple principal cations. The original paradigm of HEOs assumes cationic occupations with the highest possible configurational entropy allowed…
Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
Weak hydrogen bonds, such as O-H$\cdots\pi$ and C-H$\cdots$O, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular recognition, and chemical selectivity. In this study we use…
The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…
We investigate the contributions from the $3\sigma_{g}$ and $1\pi_{u}$ and molecular orbitals in high-order harmonic generation in $N_{2}$, with particular emphasis on quantum-interference effects. We consider both the physical processes in…
A large proportion of organic molecules relevant to medicine and biotechnology contain one or more ionizable groups, which means that fundamental physical and chemical properties (e.g. the charge of the molecule) depend on the pH of the…
We used quantum chemical ab initio methods to determine the effective parameters of Hubbard and $t-J$ models for the $\rm Na_{x}CoO_2$ compounds (x=0 and 0.5). As for the superconducting compound we found the $a_{1g}$ cobalt orbitals above…
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (H$_3$C$-$CH$_3$), ethene (H$_2$C$=$CH$_2$), and ethyne (HC$\equiv$CH) as a function of the atomic distance. Based on the energy function for the…