Related papers: First-principles calculation of entropy for liquid…
The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…
We calculate the entanglement entropy of strongly correlated low-dimensional fermions in metallic, superfluid and antiferromagnetic insulating phases. The entanglement entropy reflects the degrees of freedom available in each phase for…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
In this work, we consider the One-Fluid Two-Temperature Euler (OFTT-Euler) equations used for modeling non-equilibrium hydrodynamics. The model comprises a system of nonlinear hyperbolic partial differential equations with non-conservative…
Understanding complex correlated oxides and their phase transitions has long been a challenge. The difficulty largely arises from the intriguing interplay between multiple degrees of freedoms. While degeneracy can play an important role in…
Using molecular simulation, we study the nucleation of liquid droplets from binary mixtures and determine the free energy of nucleation along entropic pathways. To this aim, we develop the $\mu_1 \mu_2 VT-S$ method, based on the…
In this work, we develop a new compatible finite element formulation of the thermal shallow water equations that conserves energy and mathematical entropies given by buoyancy-related quadratic tracer variances. Our approach relies on…
Entropy rate of sequential data-streams naturally quantifies the complexity of the generative process. Thus entropy rate fluctuations could be used as a tool to recognize dynamical perturbations in signal sources, and could potentially be…
We introduce an algorithmic model of heat conduction, the thermodynamic graph. The thermodynamic graph is analogous to meshes in the finite difference method in the sense that the calculation of temperature is carried out at the vertices of…
We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems, accounting for partial mass and partial momentum balances both in the bulk phases and on the interface. This allows to describe the transfer…
The thermodynamic definition of entropy can be extended to nonequilibrium systems based on its relation to information. To apply this definition in practice requires access to the physical system's microstates, which may be prohibitively…
With a transcorrelated Hamiltonian, we perform a many body perturbation (MBPT) calculation on the uniform electron gas in the high density regime. By using a correlation factor optimised for a single determinant Jastrow ansatz, the second…
In this work, we design an entropy stable, finite volume approximation for the ideal magnetohydrodynamics (MHD) equations. The method is novel as we design an affordable analytical expression of the numerical interface flux function that…
High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation remains the major hindrance to the discovery of new systems. Here we propose a…
Relativistic plasmas are central to the study of black hole accretion, jet physics, neutron star mergers, and compact object magnetospheres. Despite the need to accurately capture the dynamics of these plasmas and the implications for…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires…
The statistical mechanics of self-gravitating systems has not been well understood, and still remains an open question so far. In a previous study by Kang & He, we showed that the fluid approximation may give a clue to further investigate…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Whether a system is to be considered complex or not depends on how one searches for correlations. We propose a general scheme for calculation of entropies in lattice systems that has high flexibility in how correlations are successively…