相关论文: Low-temperature structural model of hcp solid C$_{…

We consider transport through a single N@C60 molecule, weakly coupled to metallic leads. Employing a density-matrix formalism we derive rate equations for the occupation probabilities of many-particle states of the molecule. We calculate…

We have found that the minimum energy configuration of $N=395$ charges confined in a disk and interacting via the Coulomb potential, reported by Cerkaski et al. in Ref.~\cite{Cerkaski15} is not a global minimum of the total electrostatic…

We have designed, constructed, and commissioned a cryogenic helium buffer-gas source for producing a cryogenially-cooled molecular beam and evaluated the effect of different cell geometries on the intensity of the produced molecular beam,…

It has recently been demonstrated that MoS2 with irregular interlayer rotations can achieve an extreme anisotropy in the lattice thermal conductivity (LTC), which is for example of interest for applications in waste heat management in…

For the $S$ states of two-electron atoms, we introduce an exact and unique factorization of the internal eigenfunction in terms of a marginal amplitude, which depends functionally on the electron-nucleus distances $r_1$ and $r_2$, and a…

Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…

The density functional determining the Coulomb energy of nuclei is calculated to the first order in $e^2$. It is shown that the Coulomb energy includes three terms: the Hartree energy; the Fock energy; and the correlation Coulomb energy…

We present a theoretical study of the impact of an electrostatic field combined with nonresonant linearly polarized laser pulses on the rotational dynamics of a thermal ensemble of linear molecules. We solve the time-dependent Schr\"odinger…

The single-nucleon potential in hot nuclear matter is investigated in the framework of the Brueckner theory by adopting the realistic Argonne V18 or Nijmegen 93 two-body nucleon-nucleon interaction supplemented by a microscopic three-body…

Single crystals of the Kitaev spin-liquid candidate $\alpha$-RuCl$_3$ have been studied to determine low-temperature bulk properties, structure and the magnetic ground state. Refinements of x-ray diffraction data show that the low…

We compare the magnetic field orientation for the young giant molecular cloud Vela C inferred from 500-$\mu$m polarization maps made with the BLASTPol balloon-borne polarimeter to the orientation of structures in the integrated line…

We employ an ab-initio structure search algorithm to explore the configurational space of Bi in quasi two dimensions. A confinement potential restricts the movement of atoms within a pre-defined thickness during structure search…

Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…

Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…

A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…

A molecule model is proposed for the description of the properties of the kaonic nuclear cluster (KNC) anti-KNN with the structure N(ant-KN)_(I = 0) and quantum numbers I(J^P) = 1/2(0^-), the large binding energy B^(\exp)_(anti-KNN) =…

We investigate the structural properties of a two-dimensional system of ellipsoidal particles carrying a linear quadrupole moment in their center. These particles represent a simple model for a variety of uncharged, non-polar conjugated…

We propose a structural model that treats in a unified fashion both the atomic motions and electronic excitations in quenched melts of pnictide and chalcogenide semiconductors. In Part I (submitted to J. Chem. Phys.), we argued these…

We develop a general theory for thermal transport in anharmonic systems under the weak system-bath coupling approximation similar to the quantum master equation formalism. A current operator is derived, which is valid not only in the steady…

Characterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical environments, providing broader…