Related papers: Polymer as a function of monomer: Analytical quant…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
The electron transport through a monoatomic metallic wire connected to leads is investigated using the tight-binding Hamiltonian and Green's function technique. Analytical formulas for the transmittance are derived and M-atom oscillations…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green function method. The formula factorizes into two parts, a part that contains the information about the…
The research is important for a molecular theory of liquid and has a wide interest as an example solving the problem when dynamic parameters of systems can be indirectly connected with their equilibrium properties. In frameworks of the…
The elements of micromaser physics are reviewed in a tutorial way. The emphasis is on the basic theoretical concepts, not on technical details or experimental subtleties. After a brief treatment of the atom-photon interaction according to…
We present a machine learning (ML) framework for predicting Green's functions of molecular systems, from which photoemission spectra and quasiparticle energies at quantum many-body level can be obtained. Kernel ridge regression is adopted…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
Absorption spectra of small molecular aggregates (oligomers) are considered. The dipole-dipole interaction between the monomers leads to shifts of the oligomer spectra with respect to the monomer absorption. The line-shapes of monomer as…
In a recent series of scanning probe experiments, it became possible to visualize local electron flow in a two-dimensional electron gas. In this paper, a Green's function technique is presented that enables efficient calculation of the…
We present a unified framework for studying Coulomb interactions in arbitrary environments using macroscopic quantum electrodynamics on the basis of the electromagnetic Green's function. Our theory can be used to derive the Coulomb…
We investigate a semiclassical momentum density energy functional for atoms and show that it yields the same value as the well-known Thomas-Fermi functional. In fact, we show an explicit relation between the minimizers of the two…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
Molecular dynamics simulation of a generic polymer model is applied to study melts of polymers with different types of intrinsic stiffness. Important static observables of the single chain such as gyration radius or persistence length are…
Using a path integral approach and bosonization, we calculate the low energy asymptotics of the one particle Green's function for a ``magnetically incoherent'' one dimensional strongly interacting electron gas at temperatures much greater…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
A formal proof to relate the concept of electromagnetic local density of states (LDOS) to the electric and magnetic dyadic Green's functions is provided. The expression for LDOS is obtained by relating the electromagnetic energy density at…