相关论文: Electrostatic energy of solid binary ionic mixture…
Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the…
We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the…
Phase diagrams of binary mixtures of oppositely charged colloids are calculated theoretically. The proposed mean-field-like formalism interpolates between the limits of a hard-sphere system at high temperatures and the colloidal crystals…
The role of Coulomb interaction between the mobile particles in ionic conductors is still under debate. To clarify this aspect we perform Monte Carlo simulations on two simple lattice models (Counter Ion Model and Random Energy Model) which…
The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…
As a result of the application of coarse-graining procedures to describe complex fluids, the study of systems consisting of particles interacting through bounded, repulsive pair potentials has become of increasing interest in the last…
Energy recovery linacs have been studied and developed over a number of decades. In the standard arrangement there is a separate particle source and particle beam dump. In this paper, a new arrangement is explored where the energy recovery…
The ground state energy of the two--dimensional uniform electron gas has been calculated with fixed--node diffusion Monte Carlo, including backflow correlations, for a wide range of electron densities as a function of spin polarization. We…
We investigate the formation of photonic bound states in the continuum (BICs) in photonic crystal slabs from an analytical perspective. Unlike the stationary at-$\Gamma$ BICs which origin from the geometric symmetry, the tunable…
The Debye-H\" uckel formula for ionic activity coefficients is extended for concentrated solutions by solving a simple model of many-body Coulomb correlations and adding the Born solvation energy. Given the bulk permittivity, our formula is…
Ionization energies for the ground state of berylliumlike ions with nuclear charge numbers in the range Z=16-96 are rigorously evaluated. The calculations merge the ab initio QED treatment in the first and second orders of the perturbation…
There is a growing interest in the $U(1)$ Coulomb liquid in both quantum materials in pyrochlore ice and cluster Mott insulators and cold atom systems. We explore a paired hardcore boson model on a pyrochlore lattice. This model is…
I report on a lattice computation of the energy of a system of two light quarks and two static antiquarks as a function of the separation of the static antiquarks. In terms of hadrons such a system corresponds to a pair of B mesons and its…
We propose a method for calculating Coulomb matrix elements between exciton and biexciton states in semiconductor nanocrystals based on the envelope function formalism. We show that such a calculation requires proper treatment of the Bloch…
We systematically study the properties of a charged Coulomb Bose gas with dipole-dipole interactions in the weak coupling limit at both zero and finite temperatures using the Hartree-Fock-Bogoliubov approach. We numerically analyze the…
The energy dependence and intensity of Coulomb interaction between quasiparticles in metallic wires is obtained from two different methods: determination of the temperature dependence of the phase coherence time from the magnetoresistance,…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
We consider the electrostatic interaction between two rigid membranes, with different surface charge densities of opposite sign, across an aqueous solution without added salt. Exact solutions to the nonlinear Poisson-Boltzmann equation are…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…