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Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation. When exciting such a condensed system, it is commonly assumed…
Scanning transmission electron microscopy (STEM) has become the technique of choice for quantitative characterization of atomic structure of materials, where the minute displacements of atomic columns from high-symmetry positions can be…
Calculations of the photonic band structure, transmission coefficients, and quality factors of various two-dimensional, periodic and aperiodic, dielectric photonic crystals by using the finite element method (FEM) are reported. The…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
In experimental physics, it is essential to understand electromagnetic (EM) wave scattering across EM spectrum, from radio waves to X-rays, and is pivotal in driving photonics innovations. Recent advancements have uncovered phenomena like…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
In the quest for dynamic multimodal probing of a material's structure and functionality, it is critical to be able to quantify the chemical state on the atomic and nanoscale using element specific electronic and structurally sensitive tools…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
Linking the fundamental physics of band structure and scattering theory with macroscopic features such as measurable bulk thermoelectric transport properties is indispensable to a thorough understanding of transport phenomena and ensures…
This manuscript presents verification cases that are developed to study the electrothermal instability (ETI). Specific verification cases are included to ensure that the unit physics components necessary to model the ETI are accurate,…
We propose an approach to formally specifying the behavioral properties of systems that rely on a perception model for interactions with the physical world. The key idea is to introduce embeddings -- mathematical representations of a…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…