相关论文: Coordination corrected ab initio formation enthalp…

An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…

The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…

We investigate the condensate density and the condensate fraction of conduction electrons in weak-coupling superconductors by using the BCS theory and the concept of off-diagonal-long-range-order. We discuss the analytical formula of the…

We describe high-Tc superconductivity in layered materials within a BCS theory as a BEC of massless-like Cooper pairons satisfying a linear dispersion relation, and propagating within quasi-2D layers of finite width defined by the charge…

Electrons, holes, and photons in semiconductors are interacting fermions and bosons. In this system, a variety of ordered coherent phases can be formed through the spontaneous phase symmetry breaking because of their interactions. The…

mDCThermalC is a program written in Python for computing lattice thermal conductivity of crystalline bulk materials using the modified Debye-Callaway model. Building upon the traditional Debye-Callaway theory, the modified model obtains the…

We use computer simulation results for a dense Lennard-Jones fluid for a range of temperatures to test the accuracy of various binary collision approximations for the memory function for density fluctuations in liquids. The approximations…

We study the zero-temperature equation of state (EOS) of solid 4He in the hexagonal closed packet (hcp) phase over the 0-57 GPa pressure range by means of the Diffusion Monte Carlo (DMC) method and the semi-empirical Aziz pair potential…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

We calculate the electron-ion temperature equilibration rate in a fully ionized, weakly to moderately coupled plasma, using an exact treatment of the Fermi-Dirac electrons. The temperature is sufficiently high so that the quantum-mechanical…

The Variation After Projection approach is applied for the first time to the pairing hamiltonian to describe the thermodynamics of small systems with fixed particle number. The minimization of the free energy is made by a direct…

We present a fully convolutional denoising autoencoder (FC-DAE) for denoising two-time intensity-intensity correlation functions ($C_2$) in X-ray photon correlation spectroscopy (XPCS). Unlike conventional denoising autoencoders that are…

Inspired by investigations of Bose-Einstein condensates (BECs) produced in the Cold Atom Laboratory (CAL) aboard the International Space Station, we present a study of thermodynamic properties of shell-shaped BECs. Within the context of a…

The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from 1--4 eV at the Hartree-Fock level, and…

One of the crucial aspects of density perturbations that are produced by the standard inflation scenario is that they are Gaussian where seeds produced by topological defects tend to be non-Gaussian. The three point correlation function of…

Origin and composition dependence of the anisotropic thermomechanical properties are elucidated for Ba1-xSrxZn2Si2O7 (BZS) solid solutions. The high-temperature phase of BZS shows negative thermal expansion (NTE) along one crystallographic…

We study the Bose-Einstein condensation (BEC) for a system of $^7Li$ atoms, which have negative scattering length (attractive interaction), confined in a harmonic potential. Within the Bogoliubov and Popov approximations, we numerically…

We use variable-temperature (150--300\,K) single-crystal X-ray diffraction to re-examine the interplay between structure and dynamics in the ambient phase of the isotropic negative thermal expansion (NTE) material Cd(CN)$_2$. We find strong…

Thermal corrections to Schwinger pair production are potentially important in particle physics, nuclear physics and cosmology. However, the lowest-order contribution, arising at one loop, has proved difficult to calculate unambiguously. We…

Resonant absorption imaging is a common technique for detecting the two-dimensional column density of ultracold atom systems. In many cases, the system's thickness along the imaging direction greatly exceeds the imaging system's depth of…