相关论文: Energy Functions in Box Ball Systems
Phenomena of rotation and oscillations of particle spin are discussed for particles rotating in storage ring. The fact that these effects are described by spin-dependent part of zero-angle scattering amplitude allows to use them for the…
A Monte Carlo method is presented to evaluate quantum states with many particles moving in the continuum. The scattering state is generated at each time by a Monte Carlo random sampling algorithm. The same calculation are repeated until the…
The packing of elastic sheets is investigated in a quasi two-dimensional experimental setup: a sheet is pulled through a rigid hole acting as a container, so that its configuration is mostly prescribed by the cross-section of the sheet in…
We consider the one-dimensional scattering of two identical blocks of mass $M$ that exchange energy and momentum via elastic collisions with an intermediary ball of mass $m=\alpha M$. Initially, one block is incident upon the ball with the…
To locate the position and characterize the dynamics of a vacancy in a crystal, we propose to represent it by the ground state density of a quantum probe quasi-particle for the Hamiltonian associated to the potential energy field generated…
The hcp-fcc transformation induced in cobalt powder by ball milling at room temperature was studied using the excess Gibbs free energy for the metals, in nanometric form, to calculate the activation energy that the atoms need for the phase…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
Solid-state cooling using barocaloric materials is a promising avenue for eco-friendly, inexpensive and highly efficient cooling. To design barocaloric compounds ready for deployment, it is essential to understand their thermodynamic…
We study the statistical properties of two hard spheres in a two dimensional rectangular box. In this system, the relation like Van der Waals equation loop is obtained between the width of the box and the pressure working on side walls. The…
When atoms are organized into a crystal, the single-electron energy levels of individual atoms form energy bands. However, there also exist electron-pair states in atoms. We found previously that the counterpart of these electron-pair…
Concise, accurate descriptions of physical systems through their conserved quantities abound in the natural sciences. In data science, however, current research often focuses on regression problems, without routinely incorporating…
We consider a system made up of N electrons interacting with a neutralizing positive background within a cubic box of volume V. After dividing the box into N (or N/2) cubic cells for the polarized (unpolarized) case, we average the creation…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
Kinetic barriers cause polymers to crystallize incompletely, into nanoscale lamellae interleaved with amorphous regions. As a result, crystalline polymers are full of crystal-melt interfaces, which dominate their physical properties. The…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
The motion of fast electrons through the crystal during axial channeling could be regular and chaotic. The dynamical chaos in quantum systems manifests itself in both statistical properties of energy spectra and morphology of wave functions…
We have written expressions for the free energy of a cholesteric liquid crystal in an approximation using the elasticity constants K_1, K_2, K_3 and the energy variation and the corresponding energy and energy gradient along the direction…