相关论文: The Tersoff potential for extreme environment
A high Seebeck coefficient (S), large electrical conductivity ({\sigma}), and reduced thermal conductivity ({\kappa}) are required to achieve a high figure-of-merit (zT) in an ideal thermoelectric (TE) system, which is challenging in a…
The celebrated work of Onsager on hard particle systems, based on the truncated second order virial expansion, is valid at relatively low volume fractions for large aspect ratio particles. While it predicts the isotropic-nematic phase…
Using the non-equilibrium Keldysh Green's function formalism, we investigate the effect of defects on the electronic structure and transport properties of two-dimensional topological insulators (TI). We demonstrate how the spatial flow of…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
The isotope effects in Si$^-$ bound levels are studied using the multi-configuration Hartree-Fock ab initio approach. Large scale calculations are carried out for the $3p^3\ ^4S^o,\, ^2D^o$ and $^2P^o$ multiplets of Si$^-$ and the $3p^2\…
Finite temperature corrections to the effective potential and the energy-momentum tensor of a scalar field are computed in a perturbed Minkoswki space-time. We consider the explicit mode decomposition of the field in the perturbed geometry…
Conditions are established for the existence of a scattering length and an effective range in the low-energy expansion of the S-wave phase-shift of a central potential in two and three dimensions. The behavior of the phase-shift as a…
We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation…
Superconductivity at standard temperature and pressure is far from the extreme conditions where new fundamental laws of physics are expected to arise. Yet it is widely believed that the Landau-Ginzburg-Wilson-Fisher paradigm of broken…
We test the sensitivity of transfer reactions to the bound state wave functions within a distorted wave Born approximation formalism. Using supersymmetric transformations, we remove the Pauli-forbidden states from the two-body potentials…
Materials under complex loading develop large strains and often transition via an elastic instability, as observed in both simple and complex systems. Here, we present Si I under large strain in terms of Lagrangian strain by an…
Transport mechanism in the normal state of high-$T_c$ superconductors is described using the well known Fermi-Dirac statistics in which an additional restrictive constraint is introduced so as to capture the variation of resistivity with…
We proposed a formally exact, probabilistic method to assess the validity of the Thomas-Fermi potential for three-dimensional condensed matter systems where electron dynamics is constrained to the Fermi surface. Our method, which relies on…
We introduce a new capacity associated to a non negative function V. We apply this notion to the study of a necessary and sufficient condition to ensure the existence and uniqueness of a Schrodinger type equation with measure data and with…
A new set of symmetric correction functions is presented for high-order flux reconstruction, that expands upon, while incorporating, all previous correction function sets and opens the possibility for improved performance. By considering FR…
The use of an effective intermolecular potential often involves a compromise between more accurate, complex functional forms and more tractable simple representations. To study this choice in detail, we systematically derive coarse-grained…
Equilibrium thermodynamics is combined with Jarzynski's irreversible work theorem to quantify the excess entropy produced by irreversible processes. The resulting rectified form of the second law parallels the first law, in the sense that…
Considering an arbitrary, varying equation of the state parameter, the thermodynamic properties of the dark energy fluid in a semiclassical loop quantum cosmology scenario, which we consider the inverse volume modification, is studied. The…
This paper studies finite-time stability and instability theorems in probability sense for stochastic nonlinear systems. Firstly, a new sufficient condition is proposed to guarantee that the considered system has a global solution.…
Low temperature properties of glasses are derived within a generalized tunneling model, considering the motion of charged particles on a closed path in a double-well potential. The presence of a magnetic induction field B violates the time…