Related papers: Thermal vacancies in close-packing solids
The thermodynamic and kinetic properties of mono and di-vacancy defects in cubic (para-electric) barium titanate are studied by means of density-functional theory calculations. It is determined which vacancy types prevail for given…
The nucleation of vapor bubbles within a superheated fluid is studied using density functional theory. The nudged elastic band technique is used to find the minimum energy pathway from the metastable uniform liquid to the stable uniform gas…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
We study the long time behaviour of local observables following a quantum quench in 1+1 dimensional conformal field theories possessing additional conserved charges besides the energy. We show that the expectation value of an arbitrary…
We consider the simplest one-constant model, put forward by J. Ericksen, for nematic liquid crystals with variable degree of orientation. The equilibrium state is described by a director field $\mathbf{n}$ and its degree of orientation $s$,…
We investigate the turbulence-induced dissipation of the large scales in a statistically homogeneous flow using an "optimal closure," which one of us (BT) has recently exposed in the context of Hamiltonian dynamics. This statistical closure…
The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0…
The recent formulation of the relativistic Thomas-Fermi model within the Feynman-Metropolis-Teller theory for compressed atoms is applied to the study of general relativistic white dwarf equilibrium configurations. The equation of state,…
The first exact quantum simulation of a real molecular system (HD$^+$) under strong ro-vibrational coupling to a quantized optical cavity mode in thermal equilibrium is presented. Theoretical challenges in describing strongly coupled…
Phase transitions are well understood and generally followed by the behavior of the associated thermodynamic quantities, such as in the case of the $\lambda$ point superfluid transition of liquid helium, which is observed in its heat…
Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a…
We analyze vacuum instability of strongly coupled gauge theories in a constant electric field using AdS/CFT correspondence. The model is the N=2 1-flavor supersymmetric large N_c QCD in the strong 't Hooft coupling limit. We calculate the…
The abundance of clusters at the present epoch and weak gravitational lensing shear both constrain roughly the same combination of the power spectrum normalization sigma_8 and matter energy density Omega_M. The cluster constraint further…
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal…
We discuss the dynamical behavior of the entanglement between the internal and the external degrees of freedom of a trapped atom in electromagnetically-induced transparency (EIT) laser cooling. It is shown that essential features of the…
We develop the variational-cluster-approximation method based on the thermal-pure-quantum-state approach and apply the method to the calculations of the thermodynamic properties of the Hubbard model, thereby obtaining the temperature…
In the BCS limit density profiles for unpolarized trapped fermionic clouds of atoms are largely featureless. Therefore, it is a delicate task to analyze them in order to quantify their respective interaction and temperature contributions.…
A closed expression for the density operator of the damped harmonic oscillator is extracted from the master equation based on the Lindblad theory for open quantum systems. The entropy and effective temperature of the system are subsequently…
The stability properties of vacancy clusters in hexagonal close-packed Zr, cavities and dislocation loops, are investigated at the atomic scale, with a modeling approach based on density functional theory and empirical potentials.…
We provide closed analytic expressions for the Uehling and Serber contributions of the vacuum fluctuations in QED using Meijer G-functions. Our work extends recently found results by offering a novel formulation for the Uehling and Serber…