Related papers: The particle-hole map: formal derivation and numer…
We present a novel method for calculating the fundamental gap. To this end, reduced-density-matrix-functional theory is generalized to fractional particle number. For each fixed particle number, $M$, the total energy is minimized with…
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate…
Most of the textbooks explaining electric conductivity in the context of quantum mechanics provide either incomplete or semi-classical explanations that are not connected with the elementary concepts of quantum mechanics. We illustrate the…
The combination of configuration interaction and many-body perturbation theory methods (CI+MBPT) is extended to non-perturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
We introduce an efficient and accurate alternative to full hydrodynamic simulations, Hydro-PM (HPM), for the study of the low column density Lyman-alpha forest. It consists of a Particle-Mesh solver, modified to compute, in addition to the…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in the Hamiltonian of the full system (molecule and…
Particle-in-cell merging algorithms aim to resample dynamically the six-dimensional phase space occupied by particles without distorting substantially the physical description of the system. Whereas various approaches have been proposed in…
Metal--insulator transitions and transitions between different quantum Hall liquids are used to describe the physical ideas forming the basis of quantum phase transitions and the methods of application of theoretical results in processing…
We develop and present the Descriptive Parametric Model (DPM), a tool for generating profiles of gaseous halos (pressure, electron density, and metallicity) as functions of radius, halo mass, and redshift. The model assumes single-phase,…
In this work, we report on the emergence of a photonic Hall effect (PHE) system within a narrow filtered background of a one-dimensional defective optical dielectric structure with graphene under the static QHE regime. It is observed that…
The mechanical model of a thin plate with boundary control and observation is presented as a port-Hamiltonian system (pHs), both in vectorial and tensorial forms: the Kirchhoff-Love model of a plate is described by using a Stokes-Dirac…
The hopping matrix element $t$ quantifies the quantum-mechanical coupling between frontier orbitals on a pair of nearby molecules. Convenient and generally applicable methods to determine $t$ from DFT calculations are lacking; $t$ can be…
Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simulations are necessarily limited to simplified models,…
The pseudopotential method is used to derive electron hole structures in a suprathermal plasma having a regularized $\kappa$ probability distribution function background. The regularized character allows the exploration of small $\kappa$…
The method of geometric quantization is applied to a particle moving on an arbitrary Riemannian manifold $Q$ in an external gauge field, that is a connection on a principal $H$-bundle $N$ over $Q$. The phase space of the particle is a…
The structure of Fenna-Matthews-Olson (FMO) light-harvesting complex has long been recognized as containing seven bacteriochlorophyll (BChl) molecules. Recently, an additional BChl molecule was discovered in the crystal structure of the FMO…
A spinning black hole with a much smaller black hole companion forms a fundamental gravitational system, like a colossal classical analog to an atom. In an appealing if imperfect analogy to atomic physics, this gravitational atom can be…
In this paper we investigate the transport of energetic particles in turbulent plasmas. A numerical approach is used to simulate the effect of the background plasma on the motion of energetic protons. The background plasma is in a…