相关论文: Probing the force field sensitivity of entropy and…
Methods of extraction of the symmetry energy (or enthalpy) coefficient to temperature ratio from isobaric and isotopic yields of fragments produced in Fermi-energy heavy-ion collisions are discussed. We show that the methods are consistent…
A simple position probability density formulation is presented for the motion of a particle in a spherically symmetric potential. The approach provides an alternative to Newtonian methods for presentation in an elementary course, and…
As various property studies continue to emerge on high entropy and entropy-stabilized ceramics, we seek further understanding of property changes across the phase boundary between \enquote{high-entropy} and \enquote{entropy-stabilized}. The…
We investigate the emergence of an astonishingly long pre-thermal plateau in a classical phonon field, here a harmonic chain with on-site pinning. Integrability is broken by a weak anharmonic on-site potential with strength $\lambda$. In…
Ab initio calculation of the hyperfine, P-odd, and P,T-odd constants for the YbF molecule was performed with the help of the recently developed technique, which allows to take into account correlations and polarization in the outercore…
This work considers the seven-coefficient polynomials proposed by the National Aeronautics and Space Administration (NASA) to facilitate obtaining a normalized value for three thermodynamic standard-state specific properties of ideal gases…
We apply information theoretic entropies of coordinate and velocity distributions in quantum mechanics for the description of the strong field ionization process. The approach is based on the properties of the entropies used in the…
We calculate the entropy produced in the decoherence of a classical field configuration and compare it with the entropy of a fully thermalized state with the same energy. We find that decoherence alone accounts for a large fraction of the…
In this work we study numerically the influence of a homogeneous electrical field on the fluid and heat transfer phenomena at macroscale and mesoscale during unidirectional solidification of a binary metal alloy. The numerical results…
Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the…
We calculate the entropy and the temperature dependent part of the free energy for a free standing plane plasma sheet and for the a free standing plane slab of finite thickness with dispersion described by the plasma model. In case the…
The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable…
Entropic independence is a structural property of measures that underlies modern proofs of functional inequalities, notably (modified) log-Sobolev inequalities, via ``annealing'' or local-to-global schemes. Existing sufficient criteria for…
We compare two calculations of the particle density in the superfluid phase of the classical XY model with a chemical potential $\mu$ in 1+1 dimensions.The first relies on exact blocking formulas from the Tensor Renormalization Group (TRG)…
The Coulomb log (log {\Lambda}) approximation is widely used to approximate electron transport coefficients in dense plasmas. It is a classical approximation to the momentum transport cross section. The accuracy of this approximation for…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
For a hydrogen atom subject to a constant magnetic field, we report a numerical realization of the two-dimensional Non-Linearization Procedure (NLP) to estimate the accuracy of the variational energy associated with a given trial function.…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…