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We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
Quantum electrodynamic fields possess fluctuations corresponding to transient particle/antiparticle dipoles, which can be characterized by a non-vanishing polarizability density. Here, we extend a recently proposed quantum scaling law to…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The impacts of both exchange interaction and electron correlation, as well as their combined impact, on electron elastic scattering off a semifilled shell Mn(...$3d^{5}$$4s^{2}$, $^{6}S$) atom are theoretically studied in the electron…
Understanding the interaction of kilojoule, picosecond laser pulse with long-scale length preplasma or homogeneous near critical density (NCD) plasma is crucial for guiding experiments at national short-pulse laser facilities. Using full…
Statistics of many particle energy levels of a finite two-dimensional system of interacting electrons is numerically studied. It is shown that the statistics of these levels undergoes a Poisson to Wigner crossover as the strength of the…
We calculate the electronic states of Al$_x$Ga$_{1-x}$As/GaAs/Al$_x$Ga$_{1-x}$As double heterojunctions subjected to a magnetic field parallel to the quasi two-dimensional electron gas. We study the energy dispersion curves, the density of…
We present results on the self-energy correction to the energy levels of hydrogen and hydrogenlike ions. The self energy represents the largest QED correction to the relativistic (Dirac-Coulomb) energy of a bound electron. We focus on the…
We consider the problem of electron transport across a quasi-one-dimensional disordered multiply-scattering medium, and study the statistical properties of the electron density inside the system. In the physical setup that we contemplate,…
Spatial localization of the electrons of an atom or molecule is studied in models of non-relativistic matter coupled to quantized radiation. We give two definitions of the ionization threshold. One in terms of spectral data of cluster…
The behavior of levels near the threshold of the lower continuum in superheavy H-like atoms with $Z\alpha >1$, caused by the interaction $\Delta U_{AMM}$ of the electron's magnetic anomaly (AMM) dynamically screened at small distances $ \ll…
During last 20 years there was revealed and published the phenomenon of the appearing of the time advance instead of the time delay at the region of a compound-nucleus resonance, distorted by the non-resonant background (in the…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
Impurities coupled to superconductors offer a controlled platform to understand the interplay between superconductivity, many-body interactions, and non-equilibrium physics. In the equilibrium situation, local interactions at the impurity…
A study of the temperature (T) and density (n_s) dependence of conductivity \sigma(n_s,T) of a highly disordered, two-dimensional (2D) electron system in Si demonstrates scaling behavior consistent with the existence of a metal-insulator…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
Polycrystalline solids can exhibit material properties that differ significantly from those of equivalent single-crystal samples, in part, because of a spontaneous redistribution of mobile point defects into so-called space-charge regions…
The changes in the electronic properties of the substitutionally disordered MgC(Ni_{1-x}T_{x})_{3} (T=Fe, Co or Cu) alloys are studied using the atomic sphere formulation of the Korringa-Kohn-Rostoker coherent-potential approximation method…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…