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Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant…
We study electronic structures of two-dimensional quantum dots in strong magnetic fields using mean-field density-functional theory and exact diagonalization. Our numerically accurate mean-field solutions show a reconstruction of the…
Quasiparticle interference imaging (QPI) provides a route to characterize electronic structure from real space images acquired using scanning tunneling microscopy. It emerges due to scattering of electrons at defects in the material. The…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
In this work we focus on a recently introduced method [1] to construct the external potential $v$ that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. We show how this…
Images of electron flow through a two-dimensional electron gas from a quantum point contact (QPC) can be obtained at liquid He temperatures using scanning probe microscopy (SPM). A negatively charged SPM tip depletes the electron gas…
In this paper the nonperturbative analysis of the spectrum for one-particle excitations of the electron-positron field (EPF) is considered in the paper. A standard form of the quantum electrodynamics (QED) is used but the charge of the…
In order to achieve quantum interference of free electrons inside a solid, we have modified the geometry of the solid so that de Broglie waves interfere destructively inside the solid. Quantum interference of de Broglie waves leads to a…
The neutralization process of an ion particle on a surface is key issue of the plasma-wall interaction (PWI). We investigated helium (He) ion injection onto a tungsten surface using time-dependent density functional theory (TDDFT)…
At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral…
Quantum backflow is a counterintuitive effect in which the probability density of a free particle moves in the direction opposite to the particle's momentum. If the particle is electrically charged, then the effect can be viewed as the…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Equilibrium particle densities near a hard wall are studied for a quantum fluid made of point charges which interact via Coulomb potential without any regularization. In the framework of the grand-canonical ensemble, we use an equivalence…
Impressive progress has been made in the past decade in the study of technological applications of varied types of quantum systems. With industry giants like IBM laying down their roadmap for scalable quantum devices with more than…
We present a simple derivation of the density of states (DOS) in confined nanomaterials. While previous studies often apply a heuristic $L^{3-d}$ confinement factor to bulk DOS expressions, we show that this factor arises naturally from a…
Ultrafast electron diffraction and time-resolved serial crystallography are the basis of the ongoing revolution in capturing at the atomic level of detail the structural dynamics of molecules. However, most experiments employ the classical…
The review begins with a consideration of 3 forms of quantum information entropy associated with Shannon and Jaynes. For model two-electron spin compensated systems, some analytic progress is first reported. The Jaynes entropy is clearly…
Recently, we proposed a method that converts the force between two-large colloids into the pressure on the surface element (FPSE conversion) in a system of a colloidal solution. Using it, the density distribution of the small colloids…