Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userRigorous body-order approximations of an electronic structure potential energy landscape
142
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or the energy has an exponential rate of convergence both at finite Fermi-temperature as well as for insulators at zero Fermi-temperature. We discuss potential consequences of this observation for modelling the potential energy landscape, as well as for solving the electronic structure problem.
rate research
Read More
In this paper, we explore the stability of the energy landscape of an Ising Hamiltonian when subjected to two kinds of perturbations: a perturbation on the coupling coefficients and external fields, and a perturbation on the underlying graph structure. We give sufficient conditions so that the ground states of a given Hamiltonian are stable under perturbations of the first kind in terms of order preservation. Here by order preservation we mean that the ordering of energy corresponding to two spin configurations in a perturbed Hamiltonian will be preserved in the original Hamiltonian up to a given error margin. We also estimate the probability that the energy gap between ground states for the original Hamiltonian and the perturbed Hamiltonian is bounded by a given error margin when the coupling coefficients and local external magnetic fields of the original Hamiltonian are i.i.d. Gaussian random variables. In the end we show a concrete example of a system which is stable under perturbations of the second kind.
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the non-interacting kinetic energy needed for orbital-free Kohn-Sham calculations.
We study the small-mass (overdamped) limit of Langevin equations for a particle in a potential and/or magnetic field with matrix-valued and state-dependent drift and diffusion. We utilize a bootstrapping argument to derive a hierarchy of approximate equations for the position degrees of freedom that are able to achieve accuracy of order $m^{ell/2}$ over compact time intervals for any $ellinmathbb{Z}^+$. This generalizes prior derivations of the homogenized equation for the position degrees of freedom in the $mto 0$ limit, which result in order $m^{1/2}$ approximations. Our results cover bounded forces, for which we prove convergence in $L^p$ norms, and unbounded forces, in which case we prove convergence in probability.
We consider the motion of a two-dimensional body of arbitrary shape in a planar irrotational, incompressible fluid with a given amount of circulation around the body. We derive the equations of motion for this system by performing symplectic reduction with respect to the group of volume-preserving diffeomorphisms and obtain the relevant Poisson structures after a further Poisson reduction with respect to the group of translations and rotations. In this way, we recover the equations of motion given for this system by Chaplygin and Lamb, and we give a geometric interpretation for the Kutta-Zhukowski force as a curvature-related effect. In addition, we show that the motion of a rigid body with circulation can be understood as a geodesic flow on a central extension of the special Euclidian group SE(2), and we relate the cocycle in the description of this central extension to a certain curvature tensor.
This article is concerned with the dynamics of a mixture of gases. Under the assumption that all the gases are isothermal and inviscid, we show that the governing equations have an elegant conservation-dissipation structure. With the help of this structure, a multicomponent diffusion law is derived mathematically rigorously. This clarifies a long-standing non-uniqueness issue in the field for the first time. The multicomponent diffusion law derived here takes the spatial gradient of an entropic variable as the thermodynamic forces and satisfies a nonlinear version of the Onsager reciprocal relations.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
