Related papers: Low-temperature structural model of hcp solid C$_{…
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we…
The bound state in the system of three protons and an electron (pppe) under a homogeneous strong magnetic field where the protons are situated in the vertices of an equilateral triangle perpendicular to the magnetic field lines is found. It…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
A class of bistable "stator-rotor" molecules is proposed, where a stationary bridge (stator) connects the two electrodes and facilitates electron transport between them. The rotor part, which has a large dipole moment, is attached to an…
For ion transport in network glasses, it is a great challenge to predict conductivities specifically based on structural properties. To this end it is necessary to gain an understanding of the energy landscape where the thermally activated…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The uniquely characteristic macrostructures of binary hydrogen-clathrate compounds $M$H$_\textrm{n}$ formed at high pressure, a cage of hydrogens surrounding a central-atom host, is theoretically predicted in various studies to include…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
The electronic structure of Ce2 is studied in a valence bond model with two 4f electrons localized at two cerium sites. It is shown that the low-lying energy spectrum of the simplest cerium chemical bond is determined by peculiarities of…
Recent advances in on-surface chemistry, combined with scanning probe microscopy, have enabled the synthesis of correlated molecules on surfaces and the characterization of their chemical and electronic properties with unprecedented spatial…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
We model the low-temperature specific heat of solid $^4$He in the hexagonal closed packed structure by invoking two-level tunneling states in addition to the usual phonon contribution of a Debye crystal for temperatures far below the Debye…
The thermodynamic parameters of the superconducting state in Calcium under the pressure at 200 GPa were calculated. The Coulomb pseudopotential values ($\mu^{\star}$) from 0.1 to 0.3 were taken into consideration. It has been shown, that…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Starting from a multipole expansion of intra- molecular Coulomb interactions, we present configuration interaction calculations of the molecular energy terms of the hole configurations hu^m, m=2-5, of C60^{m+} cations, of the electron…