相关论文: Physical meaning of the Ewald sum method
A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
This Chapter introduces QCD at finite temperature and density. We first present the formulation of the thermal theory in the Euclidean path integral formalism. We then describe how the strong dynamics at high temperature can be inspected…
Upon melting, the molecules in the crystal explore numerous configurations, reflecting an increase in disorder. The molar entropy of disorder can be defined by Bolzmann's formula dSd = Rln(Wd) where Wd is the increase in the number of…
A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an excess step stress that is the step analogy of surface stress.…
The chiral phase transition at high temperature is investigated using the effect ive potential in the framework of the QCD-like gauge theory with a variational a pproach. We have a second order phase transition at $T_c=136$MeV. We also…
The meaning of temperature in nonequilibrium thermodynamics is considered by using a forced harmonic oscillator in a heat bath, where we have two effective temperatures for the position and the momentum, respectively. We invent a concrete…
Griffith thermodynamic energy balance is employed to analyze cleavage phenomenon from atomic level. Results show that the cleavage toughness, the strain energy release rate, and the surface energy can be defined by the bond strength (the…
Previously, the Einstein equation has been described as an equation of state, general relativity as the equilibrium state of gravity, and $f({\cal R})$ gravity as a non-equilibrium one. We apply Eckart's first order thermodynamics to the…
We consider two high-frequency thermal processes in uniformly heated harmonic crystals relaxing towards equilibrium: (i) equilibration of kinetic and potential energies and (ii) redistribution of energy among spatial directions. Equation…
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…
We calculate ab initio the gravitational potential energy per unit area for a gravitationally coupled multi-component galactic disk of stars and gas, which is given as the integration over vertical density distribution, vertical…
The equipartition theorem states that in equilibrium thermal energy is equally distributed among uncoupled degrees of freedom which appear quadratically in the system's Hamiltonian. However, for spatially coupled degrees of freedom --- such…
We propose a finite-temperature holographic model with a soft-wall geometry that incorporates two scalar fields, dual to the gluon and chiral operators. A series solution is presented as the dynamical, black-hole solution to Einstein's…
The Gravitoelectromagnetism (GEM) theory is considered in a lagrangian formulation using the Weyl tensor components. A perturbative approach to calculate processes at zero temperature has been used. Here the GEM at finite temperature is…
Partial differential equations for the electric potential at finite temperature, taking into account the thermal Euler-Heisenberg contribution to the electromagnetic Lagrangian are derived. This complete temperature dependence introduces…
We experimentally study the energy-temperature relationship of a harmonically trapped Bose-Einstein condensate by transferring a known quantity of energy to the condensate and measuring the resulting temperature change. We consider two…
We present microscopic Molecular Dynamics simulations including the efficient Ewald sum procedure to study warm and dense stellar plasmas consisting of finite-size ion charges immerse in a relativistic neutralizing electron gas. For…
The Neumann Equation of State (EQS) allows obtaining the value of the surface free energy of a solid ${\gamma}_{SV}$ from the contact angle $({\theta})$ of a probe liquid with known surface tension ${\gamma}_{LV}$. The value of…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…