Related papers: PySlice: Routine Vibrational Electron Energy Loss …
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
Electroelastic waves in piezoelectric media are widely used in sensing and filtering applications. Despite extensive research, computing the guided wave dispersion remains challenging. This paper presents semi-analytical approaches based on…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…
We present an open-source Python package, SpinWaveToolkit (SWT), for (semi-)analytical modeling of spin-wave dynamics in thin ferromagnetic films and exchange-coupled magnetic bilayers. SWT combines analytical models based on the…
We introduce an optimized physics-informed neural network (PINN) trained to solve the problem of identifying and characterizing a surface breaking crack in a metal plate. PINNs are neural networks that can combine data and physics in the…
Low-loss electron energy loss spectroscopy (EELS) has emerged as a technique of choice for exploring the localization of plasmonic phenomena at the nanometer level, necessitating analysis of physical behaviors from 3D spectral data sets.…
We present PyWolf, an open-source software capable of performing numerical simulations of partially coherent light propagation from two-dimensional light sources. PyWolf computes the evolution of a user-defined cross-spectral density…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Microplastics are increasingly recognized as a global environmental health threat, yet their detection and characterization remain constrained by the cost, form factor, and throughput of existing analytical tools. Portable…
The main result of this thesis is an efficient protocol to determine the frequencies of a signal $C(t)= \sum_k |a_k|^2 e^{i \omega_k t}$, which is given for a finite time, to a high degree of precision. Specifically, we develop a theorem…
We couple a laser-based, space-resolved dynamic light scattering apparatus to a universal testing machine for mechanical extensional tests. We perform simultaneous optical and mechanical measurements on polyether ether ketone, a…
In this work, all the independent elastic coefficients, piezoelectric coefficients, and internal frictions of a single alpha-quartz crystal are determined using our recently proposed partial-electrode electromechanical impedance…
Spectroscopy is a central pillar of materials characterization, providing useful information on properties like structure, composition, or excited state dynamics of a system. However, many spectroscopic techniques present challenges in…
3D ultrasound imaging provides more spatial information compared to conventional 2D frames by considering the volumes of data. One of the main bottlenecks of 3D imaging is the long data acquisition time which reduces practicality and can…
The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…
We present PyAtoms, an interactive open-source software that rapidly simulates atomic-scale scanning tunneling microscopy (STM) and other scanning probe microscopy (SPM) images of two-dimensional (2D) layered materials, moir\'{e} systems,…
Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its…
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…
Machine learning potential-driven molecular dynamics (MD) simulations have significantly enhanced the predictive accuracy of thermal transport properties across diverse materials. However, extracting phonon-mode-resolved insights from these…