Related papers: First-principles calculation of entropy for liquid…
We formulate a unified definition of the statistical effective temperature (SET) for finite-dimensional classical and quantum systems using dimension-dependent indices of purity derived from the eigenvalue spectrum. This spectral approach…
Atmospheric systems incorporating thermal dynamics must be stable with respect to both energy and entropy. While energy conservation can be enforced via the preservation of the skew-symmetric structure of the Hamiltonian form of the…
We present a numerical analysis of the entropy rate and statistical complexity related to the spin flip dynamics of the 2D Ising Ferromagnet at different temperatures T. We follow an information theoretic approach and test three different…
The two dimensional one component plasma 2dOCP is a classical system consisting of $N$ identical particles with the same charge $q$ confined in a two dimensional surface with a neutralizing background. The Boltzmann factor at temperature…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
A recent experiment [K. H. Kim, et al., Science 370, 978 (2020)] showed that it may be possible to detect a liquid-liquid phase transition (LLPT) in supercooled water by subjecting high density amorphous ice (HDA) to ultrafast heating,…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
We review the literature on scaled particle theory (SPT) and its extensions and discuss results applied to describe the thermodynamics of hard particle mixtures. After explaining the basic concepts of scaled particle theory to compute the…
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…
We develop a maximum relative entropy formalism to generate optimal approximations to probability distributions. The central results consist in (a) justifying the use of relative entropy as the uniquely natural criterion to select a…
Predictive and real-time inference capability for the upstream separatrix electron density, $n_\text{e, sep}$, is essential for design and control of core-edge integrated plasma scenarios. In this study, both supervised and semi-supervised…
In this paper, the pressure correctionfinite element method is proposed for the 2D/3D time-dependent thermomicropolarfluid equations. Thefirst-order and second-order backward difference formulas (BDF) are adopted to approximate the time…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We measure pressure and entropy of ultracold fermionic atoms in an optical lattice for a range of interaction strengths, temperatures and fillings. Our measurements demonstrate that, for low enough temperatures, entropy-rich regions form…
Ultrafast laser excitation of a metal causes correlated, highly nonequilibrium dynamics of electronic and ionic degrees of freedom, which are however only poorly captured by the widely-used two-temperature model. Here we develop an…
We investigate a weak version of subsystem eigenstate thermalization hypothesis (ETH) for a two-dimensional large central charge conformal field theory by comparing the local equivalence of high energy state and thermal state of canonical…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We perform a quantitative simulation of the repulsive Fermi-Hubbard model using an ultracold gas trapped in an optical lattice. The entropy of the system is determined by comparing accurate measurements of the equilibrium double occupancy…
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…