Related papers: On the gradient for metallic systems with a local …
We demonstrate that the skeleton of the Fermi surface S_{F;s} pertaining to a uniform metallic ground state (corresponding to fermions with spin index s) is determined by the Hartree-Fock contribution to the dynamic self-energy. The Fermi…
The stationary thermionic electron emission currents from heated metals are compared against an analytical expression derived using a non equilibrium quantum Kappa energy distribution for the electrons. This later depends on the temperature…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
Accurate ab initio calculations of the energy levels of the superheavy elements Z=112 are presented. Relativistic Hartree-Fock and configuration interaction methods are combined with the many-body perturbation theory to construct the…
The Parisi formula for the free energy of the Sherrington-Kirkpatrick model is completed to a closed-form generating functional. We first find an integral representation for a solution of the Parisi differential equation and represent the…
The average-density approximation is used to construct a nonlocal kinetic energy functional for an inhomogeneous two-dimensional Fermi gas. This functional is then used to formulate a Thomas-Fermi von Weizs\"acker-like theory for the…
We consider a fractional generalization of Hamiltonian and gradient systems. We use differential forms and exterior derivatives of fractional orders. We derive fractional generalization of Helmholtz conditions for phase space. Examples of…
The scaling property of the thermodynamic free energy ($\Phi$) of a system at global equilibrium has been examined using a real-time method known as the virial theorem. We demonstrate these scaling properties through a derived relation…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
We calculate the full counting statistics (FCS) of a subsystem energy in free fermionic systems by means of the Grassmann variables. We demonstrate that the generating function of these systems can be written as a determinant formula with…
In the setting of continuum elasticity, phase transformations involving martensitic variants are modeled by a free energy density function that is non-convex in strain space. Here, we adopt an existing mathematical model in which we…
In this work we introduce an energy function in order to study finite scale free graphs generated with different models. The energy distribution has a fractal pattern and presents log periodic oscillations for high energies. This…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…
The approach is developed for the description of isolated Fermi-systems with finite number of particles, such as complex atoms, nuclei, atomic clusters etc. It is based on statistical properties of chaotic excited states which are formed by…
Free energy functionals of Ginzburg-Landau type lie at the heart of a broad class of continuum dynamical models, such as the Cahn-Hilliard and Swift-Hohenberg equations. Despite the wide use of such models, the assumptions embodied in the…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…