Related papers: Empirical LCAO parameters for $\pi$ molecular orbi…
We present the first-ever lattice computation of pi pi-scattering in the I=1 channel with Nf=2 dynamical quark flavours obtained including an ensemble with physical value of the pion mass. Employing a global fit to data at three values of…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…
The alkali hyperoxide KO$_2$ is a molecular analog of strongly-correlated systems, comprising of orbitally degenerate magnetic O$_2^-$ ions. Using first-principles electronic structure calculations, we set up an effective spin-orbital model…
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9%…
Amorphous insulating oxides play a significant role in the contemporary electronic industry. Understanding the band alignment of heterogeneous interfaces containing amorphous structures helps to better control the carrier transport property…
We describe the LDA bandstructure of YBa_2Cu_3O_7 in the 2 eV range from the Fermi energy using orbital projections and compare with YBa_2Cu_4O_8. Then, the high-energy and chain-related degrees of freedom are integrated out and we arrive…
A simple formula for correlation energy $E_c$ of the $\pi$ electron systems is obtained under an approximation for the electron-electron interactions. This formula is related directly to square of the bond order matrix and the…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
We present the results of our lattice QCD study of the $\pi\gamma\to\pi\pi$ process, where the $\rho$ resonance appears as an enhancement in the transition amplitude. We use $N_f=2+1$ clover fermions on a lattice of $L=3.6$ fm and a pion…
We study the reactions $K \rightarrow \pi \pi \nu \overline{\nu}$ within the minimal standard model. We use isospin symmetry to relate the matrix elements to the form factors measured in $K_{\ell 4}$. We argue that these modes are short…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
Mechanism of di-pion transitions $nS\to n'S\pi\pi(n=3,2; n'=2,1)$ in bottomonium and charmonium is studied with the use of the chiral string-breaking Lagrangian allowing for the emission of any number of $\pi(K,\eta),$ and not containing…
All leptons, quarks, and gauge bosons can be placed in the periodic table of elementary particles. As the periodic table of elements derived from atomic orbital, the periodic table of elementary particles is derived from the two sets of…
The transition between two distinct mechanisms for the laser-induced field-free orientation of CO molecules is observed via measurements of orientation revival times and subsequent comparison to theoretical calculations. In the first…
Context: Polycyclic Aromatic Hydrocarbons, largely known as PAHs, are widespread in the universe and have been identified in a vast array of astronomical observations from the interstellar medium to protoplanetary discs. They are likely to…
We construct a class of periodic tilings of the plane, which corresponds to toroidal arrangements of trivalent atoms, with pentagonal, hexagonal and heptagonal rings. Each tiling is characterized by a set of four integers and determines a…
Molecular-scale materials with bistable behavior and tunable properties are increasingly relevant for next-generation nanoscale electronic devices. Helical foldamers are promising candidates, but their structural and mechanical properties…