Related papers: A general purpose Fortran 90 electronic structure …
This work introduces a port-Hamiltonian (PH) model for constrained mechanical systems, which is directly derived from the Lagrangian equations of motion. The present PH framework incorporates a singularity-free director representation of…
The method of choice for describing attractive quantum systems is Hartree-Fock-Bogoliubov (HFB) theory. This is a nonlinear model which allows for the description of pairing effects, the main explanation for the superconductivity of certain…
The port-Hamiltonian formulation is a powerful method for modeling and interconnecting systems of different natures. In this paper, the port-Hamiltonian formulation in tensorial form of a thick plate described by the Mindlin-Reissner model…
We present a combined phase field and cohesive zone formulation for hydrogen embrittlement that resolves the polycrystalline microstructure of metals. Unlike previous studies, our deformation-diffusion-fracture modelling framework accounts…
Phonon polaritons (PhPs) are hybrid photon-phonon waves which enable strong light-matter interactions and subdiffractional confinement, potentially empowering applications in sensing, nonlinear optics and nanoscale energy manipulation. In…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
The collective response of a system is profoundly shaped by the interaction dynamics between its constituent elements. In physics, tailoring these interactions can enable the observation of unusual phenomena that are otherwise inaccessible…
We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
We review the recent theoretical treatment of fullerenes as pi-conjugated systems. Polaronic properties due to the Jahn-Teller type effects are mainly discussed. (1) A Su-Schrieffer-Heeger type electron-phonon model is applied to…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the $k\cdot p$ matrix elements are generally only known in a particular basis. In this work, we defined a basis…
The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with $\mathbf{k}\cdot\mathbf{p}$ theory on a lattice. The application implements the widely used Kane model,…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
There is a resurgence of interest in the electronic structure of perylene for its applications in molecular devices such as organic photovoltaics and organic light emitting diodes. In this study, we have obtained the low-lying singlet…
Recent experimental progress in the field of cavity quantum electrodynamics allows to study the regime of strong interaction between quantized light and complex matter systems. Due to the coherent coupling between photons and matter-degrees…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…