Related papers: Ab-initio modeling of an anion $C_{60}^-$ pseudopo…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
Photoelectron spectroscopy earlier probed oscillations in C60 valence emissions, producing series of minima whose energy separation depends on the molecular cavity. We show here that the quantum phase at these cavity minima exhibits…
Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and tested by comparing with the experimental spectroscopic…
Based on the ab initio electronic structure calculations the picture of ferromagnetism in polimerized C60 is proposed which seems to explain the whole set of controversial experimental data. We have demonstrated that, in contrast with cubic…
Using a complex model potential, we have calculated the total, integrated elastic, momentum transfer, absorption, and differential cross sections for positrons scattered from molecular hydrogen. The widely available software package…
Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (ML-GAP)…
In the framework of a simple physical model, we demonstrate the existence of a system of discrete short-lifetime quantum levels for electrons in the potential well of the self-consistent field of charged fullerenes and onion-like…
We consider electronic structure and superconductivity aspects in field-doped polyacenes (PA) and C60. Within a modified Thomas-Fermi approach for typical experimental values of the surface charge density the injected charge is confined to…
Quantum Monte Carlo methods provide in principle an accurate treatment of the many-body problem of the ground and excited states of condensed systems. In practice, however, uncontrolled errors such as those arising from the fixed-node and…
Photoinduced polarons in solid films of polymer-fullerene blends were studied by photoluminescence (PL), photoinduced absorption (PIA) and electron spin resonance (ESR). The donor materials used were P3HT and MEH-PPV. As acceptors we…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
A spatial distribution of electric charges forming a square potential well has been studied. It is shown that this potential is created by two spherical double charge layers, which is in contradiction with a real molecular structure of C60…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
A Bayesian pseudocoreset is a compact synthetic dataset summarizing essential information of a large-scale dataset and thus can be used as a proxy dataset for scalable Bayesian inference. Typically, a Bayesian pseudocoreset is constructed…
We investigate the mechanical properties of $\pi$-conjugated polymeric materials composed of regioregular poly(3-hexylthiophene) (P3HT) and fullerene C$_{60}$ using coarse-grained molecular dynamics simulations. Specifically, we perform…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
A new non relativistic quark model to calculate the spectrum of heavy quark mesons is developed. The model is based on an interquark potential interaction that implicitly incorporates screening effects from meson-meson configurations. An…
We review the present state of the art in using the endohedral fullerenes N@C60 and P@C60 as qubits in a spin quantum computer. After a brief introduction to spin quantum computing, we first discuss the rich spin structure of these…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
The stability of Ne@C$_{60}$ and He@C$_{60}$ is discussed in the context of a spherical model where the carbon atoms are smeared out into a uniform shell. The electronic properties of the sixty $\pi$ electrons together with those of the…