Related papers: Modified Bohm's theory for abstruse measurements: …
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Computational models of atmospheric composition are not always physically consistent. For example, not all models respect fundamental conservation laws such as conservation of atoms in an interconnected chemical system. In well performing…
A theoretical model of the influence of detection bandwidth properties on observed line shapes in laser absorption spectroscopy is described. The model predicts artificial frequency shifts, extra broadenings and line asymmetries which must…
The local geometrical randomness of metal foams brings complexities to the performance prediction of porous structures. Although the relative density is commonly deemed as the key factor, the stochasticity of internal cell sizes and shapes…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
Measurements of transverse profiles using Ionization Profile Monitors (IPMs) for high brightness beams are affected by the electromagnetic field of the beam. This interaction may cause a distortion of the measured profile shape despite…
Accessing the physics of strongly coupled metals in a controlled way is a challenging problem in theoretical condensed matter physics. In this paper, we revisit the possibility of understanding strongly coupled metals through a holographic…
X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the…
Recent numerical simulations have lead to a paradigm shift in our understanding of the intergalactic medium, and the loss of a physical justification for Voigt profile fitting of the Lyman-alpha forest. Many individual lines seen in…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
Quantum wave function engineering of dopant-based Si nano-structures reveals new physics in the solid-state, and is expected to play a vital role in future nanoelectronics. Central to any fundamental understanding or application is the…
A procedure based on a Mixture Density Model for correcting experimental data for distortions due to finite resolution and limited detector acceptance is presented. Addressing the case that the solution is known to be non-negative, in the…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
Neutrino disappearance measurements using binned reconstructed-energy spectra exhibit a regime in which small mass-squared splittings become unidentifiable at quadratic order when smooth spectral shape uncertainties are represented by…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
In finite-volume-based flow simulations, absorbing layers are widely used to reduce pressure wave reflections at boundaries of the computational domain. A disadvantage of absorbing layers is that they contain case-dependent parameters; thus…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
Probing the local structure and chemistry of wide-bandgap amorphous oxide thin films remains challenging due to the limitations of lab-based spectroscopy. This work integrates X-ray photoelectron spectroscopy (XPS), hard X-ray photoemission…
A self-consistent 1-D model was developed to study the effects of non-local electron conductivity on power absorption and plasma density profiles in a planar inductively coupled argon discharge at low pressures (< 10 mTorr). The model…