Related papers: Theoretical X-Ray Absorption Debye-Waller Factors
This chapter begins with pure aluminium and a discussion of the form of the crystal structure and different unit cells that can be used to describe the crystal structure. Measurements of the face-centred cubic lattice parameter and thermal…
We provide a theoretical foundation for the statistical approach for computing the absorption properties of particles in the Rayleigh domain. We present a general method based on the Discrete Dipole Approximation (DDA) to compute the…
There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental…
Expanding blast waves are ubiquitous in many astronomical sources, such as supernovae remnants (SNRs), X-ray emitting binaries (XRBs) and gamma-ray bursts (GRBs). I consider here the dynamics of such an expanding blast wave, both in the…
Nuclear resonant inelastic x-ray scattering is used to measure the projected partial phonon density of states of materials. A relationship is derived between the low-energy part of this frequency distribution function and the sound velocity…
We propose a formulation of an absorbing boundary for a quantum particle. The formulation is based on a Feynman-type integral over trajectories that are confined by the absorbing boundary. Trajectories that reach the absorbing wall are…
The electromagnetic properties and microwave absorption capabilities are studied in an anechoic chamber under real radar conditions for mono and bilayer composite samples consisting of a polymeric matrix and a magnetic powder filler, either…
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…
A rigorous homogenization theory is derived to describe the effective admittivity of cell suspensions. A new formula is reported for dilute cases that gives the frequency-dependent effective admittivity with respect to the membrane…
Recent work shows that density functional theory calculations accurately describe materials exhibiting turbostratic disorder between layers of incommensurate constituents. These calculations approximate one of the constituents as a finite…
The scattering matrix was measured for microwave cavities with two antennas. It was analyzed in the regime of overlapping resonances. The theoretical description in terms of a statistical scattering matrix and the rescaled Breit-Wigner…
Motivated by gravitational wave observations of binary neutron-star mergers, we study the thermal index of low-density, high-temperature dense matter. We use the virial expansion to account for nuclear interaction effects. We focus on the…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
We study the statistical properties of the complex generalization of Wigner time delay $\tau_\text{W}$ for sub-unitary wave chaotic scattering systems. We first demonstrate theoretically that the mean value of the $\text{Re}[\tau_\text{W}]$…
We propose a strategy for quantitative photoacoustic mapping of chromophore concentrations that can be performed purely experimentally. We exploit the possibility of acousto-optic modulation using focused ultrasound, and the principle that…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
In this work we have analyzed the adsorption-desorption kinetics in the framework of the lattice gas model. We have shown that the coefficients representing the transition probabilities must be carefully chosen even when they fulfill the…
In this work, the inverse problem of quantitative thermoacoustic tomography is studied. In quantitative thermoacoustic tomography, dielectric parameters of an imaged target are estimated from an absorbed energy density induced by an…
The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…