Related papers: Generalized Gradient Approximation Made Thermal
The generalized entropy theory (GET) offers many insights into how molecular parameters influence polymer glass-formation. Given the fact that chain rigidity often plays a critical role in understanding the glass-formation of polymer…
The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in dense plasmas, warm dense matter, laser excited solids and much more. Accurate thermodynamic data for the UEG are an essential ingredient for…
We report the measurement of the global thermal expansion coefficient of a confined Bose gas of $^{87}\rm Rb$ in a harmonic potential around the Bose-Einstein condensation transition temperature. We use the concept of global thermodynamic…
We calculate the specific heat of the ideal gas obeying the generalized exclusion statistics (GES) in the continuum model and the tight binding model numerically. In the continuum model of 3-d space, the specific heat increases with…
Thermal transpiration effects are commonly encountered in low pressure measurements with capacitance diaphragm gauges. They arise from the temperature difference between the measurement volume and the temperature stabilised manometer.…
Using the Kadanoff-Baym non-equilibrium Green's function formalism, we derive kinetic equations for the non-condensate atoms at finite temperatures which include the effect of binary collisions between atoms. The effect of collisions is…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
The non-isothermal analysis of materials with the application of the Arrhenius equation involves temperature integration. If the frequency factor in the Arrhenius equation depends on temperature with a power-law relationship, the integral…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
We consider the homogeneous mean-field Bose gas at temperatures proportional to the critical temperature of its Bose-Einstein condensation phase transition. We prove a trace norm approximation for the grand canonical Gibbs state in terms of…
We study the Bayesian approach to thermometry with no prior knowledge about the expected temperature scale, through the example of energy measurements on fully or partially thermalized qubit probes. We show that the most common Bayesian…
Bayesian inference provides a principled probabilistic framework for quantifying uncertainty by updating beliefs based on prior knowledge and observed data through Bayes' theorem. In Bayesian deep learning, neural network weights are…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
The class of $N$-body complex systems with total number of microscopic states given by $W(N) \sim \nu^{N^\gamma}\;(\nu >1, \,\gamma > 0)$ can be thermostatistically handled with the nonadditive entropic functional $S_\delta(\{p_{i}\}) =…
By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…
The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with…
One of the most fundamental problems in quantum many-body physics is the characterization of correlations among thermal states. Of particular relevance is the thermal area law, which justifies the tensor network approximations to thermal…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
Using the non-empirical Variational Induced Breathing (VIB) model, the thermal properties of periclase (MgO) under high pressures and temperatures are investigated using molecular dynamics, which includes all anharmonic effects. Equations…