Related papers: Chemical Potential of Integer Electron Systems

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…

The dimensionality of an electronic quantum system is decisive for its properties. In 1D electrons form a Luttinger liquid and in 2D they exhibit the quantum Hall effect. However, very little is known about the behavior of electrons in…

The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…

A new order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches used by Li, Nunes and Vanderbilt, and Daw, and a…

We study the phenomenon of quantum friction in a system consisting of a polarizable atom moving at a constant speed parallel to a metallic plate. The metal is described using a charged hydrodynamic model for the electrons. This model…

Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…

Modeling potential alloys requires the exploration of all possible configurations of atoms. Additionally, modeling the thermal properties of materials requires knowledge of the possible ways of displacing the atoms. One solution to finding…

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…

It has been shown that the presence of a metal plate near a double quantum well with spatially separated electron and hole layers may lead to a drastic reconstruction of the system state with the formation of stable charged complexes of…

The inclusive probability to record an electron in elastic electromagnetic scattering of an electron by a spin one-half hadron is obtained, the initial quantum states of the electron and the hadron being described by the density matrices of…

We proposed a formally exact, probabilistic method to assess the validity of the Thomas-Fermi potential for three-dimensional condensed matter systems where electron dynamics is constrained to the Fermi surface. Our method, which relies on…

The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information…

We present a model of non-ionizing scattering of electrons on atomic ensemble in matter, applicable in a wide electron energy range from ~eV up to relativistic ones. The approach based on the dynamic-structure factor formalism considers…

The problem concerning the form of the electrostatic field potential of the infinite charged metallic plane contacting with the metallic sphere is solved. The distributions of the surface charge densities both on the plane and the sphere…

Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…

A microscopic model of the effect of unbinding in diffusion limited aggregation based on a cellular automata approach is presented. The geometry resembles electrochemical deposition - ``ions'' diffuse at random from the top of a container…

Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…

Standard lattice fermion algorithms run into the well-known sign problem at real chemical potential. In this paper we investigate the possibility of using imaginary chemical potential, and argue that it has advantages over other methods,…

Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…