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Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…
Electronic conduction pathways in dielectric thin films are explored using automated experiments in scanning probe microscopy (SPM). Here, we use large field of view scanning to identify the position of localized conductive spots and…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
Transition absorption of electromagnetic field energy by an electron passing through a boundary between two media with different dielectric permittivities is considered both classically and quantum mechanically. It is shown that transition…
The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…
Observing the individual building blocks of matter is one of the primary goals of microscopy. The invention of the scanning tunneling microscope [1] revolutionized experimental surface science in that atomic-scale features on a solid-state…
Analytical electron microscopy and spectroscopy of biological specimens, polymers, and other beam sensitive materials has been a challenging area due to irradiation damage. There is a pressing need to develop novel imaging and spectroscopic…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
Digital co-addition of astronomical images is a common technique for increasing signal-to-noise and image depth. A modification of this simple technique has been applied to the detection of minor bodies in the Solar System: first stationary…
The electron-photon interaction in 2D materials obeys the rule of electron valley-photon polarization correspondence. At the quantum level, such correspondence can be utilized to entangle valleys and polarizations and attain the transfer of…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
We investigate theoretically charge migration following prompt double ionization of a polyatomic molecule (C$_2$H$_4$BrI) and find that for double ionization, correlation-driven charge migration appears to be particularly prominent, i.e.,…
Identifying quantum phases and phase transitions is key to understand complex phenomena in statistical physics. In this work, we propose an unconventional strategy to access quantum phases and phase transitions by visualization based on the…
The development of four-dimensional (4D) scanning transmission electron microscopy (STEM) using fast detectors has opened-up new avenues for addressing some of long-standing challenges in electron imaging. One of these challenges is how to…
The importance of torsion vibration in the transmission of life information is indicated. The localization of quantum torsion state is proved. Following these analyses a formalism on the quantum theory of conformation-electron system is…
X-ray spectroscopy is one of the most powerful tools to access structure and properties of matter in different states of aggregation as it allows to trace atomic and molecular energy levels in course of various physical and chemical…
Cosmic-ray acceleration processes in astrophysical plasmas are often investigated with fully-kinetic or hybrid kinetic numerical simulations, which enable us to describe a detailed microphysics of particle energization mechanisms. Tracing…
The collective modes of helical electron gases interacting with light have been studied in an extended random phase approximation. By separating two kinds of electron density oscillations, the complicate operator dynamics coupling electrons…