Related papers: TDOS Quantum Mechanical visual analysis for single…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
The existing kinetic theory of gases is based on an analytical approach that becomes intractable for all but the simplest molecules. Here we propose a simple numerical scheme to compute the transport properties of molecular gases in the…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
Quantum entanglement offers a unique perspective into the underlying structure of strongly-correlated systems such as atomic nuclei. In this paper, we use quantum information tools to analyze the structure of light and medium-mass…
(Abridged) We explore the chemistry of the most abundant C, O, S, and N bearing species in molecular clouds, in the context of the IRAM 30 m Large Programme Gas phase Elemental abundances in Molecular Clouds (GEMS). In this work, we aim to…
We use europium doped single crystalline NaYF$_4$ nanorods for probing the electric and magnetic contributions to the local density of optical states (LDOS). Reciprocically, we determine intrinsic properties of the emitters (oscillator…
Molecular dynamics (MD) simulations present a data-mining challenge, given that they can generate a considerable amount of data but often rely on limited or biased human interpretation to examine their information content. By not asking the…
We investigate numerically the local density of states (LDOS) in the vicinity of a vortex core in a ferromagnetic superconductor. Specifically, we investigate how the LDOS is affected by the relative weight of the spin bands in terms of the…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
Isolating single molecules in the solid state has allowed fundamental experiments in basic and applied sciences. When cooled down to liquid helium temperature, certain molecules show transition lines, that are tens of megahertz wide,…
The amplitude and probability of quantum transitions are represented as a path integrals in energy state space of the investigated multi-level quantum system. Using this approach we consider rotational dynamics of nitrogen molecules…
Single molecules are nanoscale thermodynamic systems with few degrees of freedom. Thus, the knowledge of their entropy can reveal the presence of microscopic electron transfer dynamics, that are difficult to observe otherwise. Here, we…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…
Past research has conclusively shown that confined pockets of water exhibit properties that differ from those of unconfined ("bulk") water. The differences between confined water and bulk, as well as between different types of confined…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
The interplay between delocalisation and repulsive interactions can cause electronic systems to undergo a Mott transition between a metal and an insulator. Here we use neural network hidden fermion determinantal states (HFDS) to uncover…
Single molecule mechanical unfolding experiments are beginning to provide profiles of the complex energy landscape of biomolecules. In order to obtain reliable estimates of the energy landscape characteristics it is necessary to combine the…