Mechanisms of Auger-induced chemistry derived from wave packet dynamics

To understand how core ionization and subsequent Auger decay lead to bond breaking in large systems, we simulate the wave packet dynamics of electrons in the hydrogenated diamond nanoparticle C_(197)H_(112). We find that surface core ionizations cause emission of carbon fragments and protons through a direct Auger mechanism, whereas deeper core ionizations cause hydrides to be emitted from the surface via remote heating, consistent with results from photon-stimulated desorption experiments [Hoffman A, Laikhtman A, (2006) J Phys Condens Mater 18:S1517–S1546]. This demonstrates that it is feasible to study the chemistry of highly excited large-scale systems using simulation and analysis tools comparable in simplicity to those used for classical molecular dynamics

The dynamics of highly excited electronic systems: Applications of the electron force field

Highly excited heterogeneous complex materials are essential elements of important processes, ranging from inertial confinement fusion to semiconductor device fabrication. Understanding the dynamics of these systems has been challenging because of the difficulty in extracting mechanistic information from either experiment or theory. We describe here the electron force field (eFF) approximation to quantum mechanics which provides a practical approach to simulating the dynamics of such systems. eFF includes all the normal electrostatic interactions between electrons and nuclei and the normal quantum mechanical description of kinetic energy for the electrons, but contains two severe approximations: first, the individual electrons are represented as floating Gaussian wave packets whose position and size respond instantaneously to various forces during the dynamics; and second, these wave packets are combined into a many-body wave function as a Hartree product without explicit antisymmetrization. The Pauli principle is accounted for by adding an extra spin-dependent term to the Hamiltonian. These approximations are a logical extension of existing approaches to simulate the dynamics of fermions, which we review. In this paper, we discuss the details of the equations of motion and potentials that form eFF, and evaluate the ability of eFF to describe ground-state systems containing covalent, ionic, multicenter, and/or metallic bonds. We also summarize two eFF calculations previously reported on electronically excited systems: (1) the thermodynamics of hydrogen compressed up to ten times liquid density and heated up to 200 000 K; and (2) the dynamics of Auger fragmentation in a diamond nanoparticle, where hundreds of electron volts of excitation energy are dissipated over tens of femtoseconds. These cases represent the first steps toward using eFF to model highly excited electronic processes in complex materials

Excited Electron Dynamics Modeling of Warm Dense Matter

We present a model (the electron force field, or eFF) based on a simplified solution to the time-dependent Schrödinger equation that with a single approximate potential between nuclei and electrons correctly describes many phases relevant for warm dense hydrogen. Over a temperature range of 0 to 100 000 K and densities up to 1 g/cm^3, we find excellent agreement with experimental, path integral Monte Carlo, and linear mixing equations of state, as well as single-shock Hugoniot curves from shock compression experiments. In principle eFF should be applicable to other warm dense systems as well

Transverse Quark Distribution in Mesons - QCD Sum Rule Approach -

QCD sum rules are used to compute the first few moments of the mesonic quark momentum. Transverse, longitudinal and mixed transverse-longitudinal components are examined. The transverse size of the pion is shown to be dictated by the gluon condensate, even though the mass and the longitudinal distribution are dominated by the quark condensate. The implications of our results for color transparency physics and finite temperature QCD are discussed.Comment: 8 pages, Latex, Univ. of Washington preprint DOE/ER/40427-24-N9

High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations

We recently developed the electron force field (eFF) method for practical nonadiabatic electron dynamics simulations of materials under extreme conditions and showed that it gave an excellent description of the shock thermodynamics of hydrogen from molecules to atoms to plasma, as well as the electron dynamics of the Auger decay in diamondoids following core electron ionization. Here we apply eFF to the shock thermodynamics of lithium metal, where we find two distinct consecutive phase changes that manifest themselves as a kink in the shock Hugoniot, previously observed experimentally, but not explained. Analyzing the atomic distribution functions, we establish that the first phase transition corresponds to (i) an fcc-to-cl16 phase transition that was observed previously in diamond anvil cell experiments at low temperature and (ii) a second phase transition that corresponds to the formation of a new amorphous phase (amor) of lithium that is distinct from normal molten lithium. The amorphous phase has enhanced valence electron-nucleus interactions due to localization of electrons into interstitial locations, along with a random connectivity distribution function. This indicates that eFF can characterize and compute the relative stability of states of matter under extreme conditions (e.g., warm dense matter)

Algorithm based comparison between the integral method and harmonic analysis of the timing jitter of diode-based and solid-state pulsed laser sources

AbstractA comparison between two methods of timing jitter calculation is presented. The integral method utilizes spectral area of the single side-band (SSB) phase noise spectrum to calculate root mean square (rms) timing jitter. In contrast the harmonic analysis exploits the uppermost noise power in high harmonics to retrieve timing fluctuation. The results obtained show that a consistent timing jitter of 1.2ps is found by the integral method and harmonic analysis in gain-switched laser diodes with an external cavity scheme. A comparison of the two approaches in noise measurement of a diode-pumped Yb:KY(WO4)2 passively mode-locked laser is also shown in which both techniques give 2ps rms timing jitter

Dirac-Schr\"odinger equation for quark-antiquark bound states and derivation of its interaction kerne

The four-dimensional Dirac-Schr\"odinger equation satisfied by quark-antiquark bound states is derived from Quantum Chromodynamics. Different from the Bethe-Salpeter equation, the equation derived is a kind of first-order differential equations of Schr\"odinger-type in the position space. Especially, the interaction kernel in the equation is given by two different closed expressions. One expression which contains only a few types of Green's functions is derived with the aid of the equations of motion satisfied by some kinds of Green's functions. Another expression which is represented in terms of the quark, antiquark and gluon propagators and some kinds of proper vertices is derived by means of the technique of irreducible decomposition of Green's functions. The kernel derived not only can easily be calculated by the perturbation method, but also provides a suitable basis for nonperturbative investigations. Furthermore, it is shown that the four-dimensinal Dirac-Schr\"odinger equation and its kernel can directly be reduced to rigorous three-dimensional forms in the equal-time Lorentz frame and the Dirac-Schr\"odinger equation can be reduced to an equivalent Pauli-Schr\"odinger equation which is represented in the Pauli spinor space. To show the applicability of the closed expressions derived and to demonstrate the equivalence between the two different expressions of the kernel, the t-channel and s-channel one gluon exchange kernels are chosen as an example to show how they are derived from the closed expressions. In addition, the connection of the Dirac-Schr\"odinger equation with the Bethe-Salpeter equation is discussed

Mechanical Response of He- Implanted Amorphous SiOC/ Crystalline Fe Nanolaminates

This study investigates the microstructural evolution and mechanical response of sputter-deposited amorphous silicon oxycarbide (SiOC)/crystalline Fe nanolaminates, a single layer SiOC film, and a single layer Fe film subjected to ion implantation at room temperature to obtain a maximum He concentration of 5 at. %. X-ray diffraction and transmission electron microscopy indicated no evidence of implantation-induced phase transformation or layer breakdown in the nanolaminates. Implantation resulted in the formation of He bubbles and an increase in the average size of the Fe grains in the individual Fe layers of the nanolaminates and the single layer Fe film, but the bubble density and grain size were found to be smaller in the former. By reducing the thicknesses of individual layers in the nanolaminates, bubble density and grain size were further decreased. No He bubbles were observed in the SiOC layers of the nanolaminates and the single layer SiOC film. Nanoindentation and scanning probe microscopy revealed an increase in the hardness of both single layer SiOC and Fe films after implantation. For the nanolaminates, changes in hardness were found to depend on the thicknesses of the individual layers, where reducing the layer thickness to 14 nm resulted in mitigation of implantation-induced hardening