Related papers: The particle-hole map: a computational tool to vis…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…
We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation…
The efficiency of a proton exchange membrane (PEM) fuel cell depends on the mobility of protons in the PEM, which is determined by the hydration and temperature of the membrane. While optical techniques or neutron or x-ray scattering…
The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various experimental observables ranging from…
In various neurological disorders spatio-temporal excitation patterns constitute examples of excitable behavior emerging from pathological pathways. During migraine, seizure, and stroke an initially localized pathological state can…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…
Phenomena taking place in capacitively coupled plasmas with large electrodes and driven at very high frequencies are studied numerically utilizing a novel energy- and charge-conserving implicit fully electromagnetic particle-in-cell / Monte…
We use a recently proposed quantum electrodynamical density functional theory (QEDFT) functional in a real-time excitation calculation for a two-dimensional electron gas in a square array of quantum dots in an external constant…
Recent Scanning Tunneling Microscope (STM) experiments offer a unique insight into the inner workings of the superconducting state of high-Tc superconductors. Deliberately placed inside the material impurities perturb the coherent state and…
The concept of electron holes plays a significant role in condensed matter physics. Here we develop the concept of bosonic holes, which exhibit negative particle excitations, in quadratic bosonic systems. Unlike electron holes, the Fock…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
The set of particle-hole ring diagrams for a many-fermion system in two dimensions is studied. The complex-valued polarization function is derived in detail and shown to be expressible in terms of square-root functions. For a…
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…
Using the field-particle correlation technique, we examine the particle energization in a 1D-2V continuum Vlasov--Maxwell simulation of a perpendicular magnetized collisionless shock. The combination of the field-particle correlation…
We study the problem of injecting single electrons into interacting one-dimensional quantum systems, a fundamental building block for electron quantum optics. It is well known that such injection leads to charge and energy…
Aims. Numerical test-particle simulations are a reliable and frequently used tool to test analytical transport theories and to predict mean-free paths. The comparison between solutions of the diffusion equation and the particle flux is used…
Spectroscopic investigations of the properties of a plasma produced by a flashboard plasma source, commonly used in pulsed plasma experiments, are presented. The plasma is used to prefill a planar 0.4-ms-conduction time plasma opening…