Related papers: Molecular Configuration Around Single Vacancy in S…
We have performed Monte Carlo simulations to investigate the temperature dependence of the ordering of the side chains of the X-shape liquid crystal molecules which are arranged in a hexagonal array. Each hexagon contains six side chains,…
Neutron $^3P_2$ superfluids consisting of neutron pairs with the total angular momentum $J=2$ with spin-triplet and $P$-wave are believed to be realized in neutron star cores. Within the Ginzburg-Landau theory it was previously found that a…
We consider a lattice of bosonic atoms, whose number N may be smaller than the number of lattice sites M. We study the Hartree-Fock wave function built up from localized wave functios w(\mathbf{r}) of single atoms, with nearest neighboring…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
Calculations of the binding energy of the transition metal oxide molecules TiO and MnO are presented, using a recently developed phaseless auxiliary field quantum Monte Carlo approach. This method maps the interacting many-body problem onto…
The recently observed temperature-dependent quasiphase transition of the single-file water chain confined within a carbon nanotube in experiments has been validated by the simple lattice theory and molecular dynamics simulations. It has…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
We review quantum Monte Carlo results on energetic and structure properties of quantum fluids adsorbed in a bundle of carbon nanotubes. Using realistic interatomic interactions the different adsorption sites that a bundle offer are…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
Stochastic models of reaction-diffusion systems are important for the study of biochemical reaction networks where species are present in low copy numbers or if reactions are highly diffusion limited. In living cells many such systems…
Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
One of the common methods used to investigate the nuclear structures of atomic nuclei is the nuclear shell model. Similar to the placement of atomic electrons into orbits, in the nuclear shell model, protons and neutrons are thought to fill…
We introduce a simulation technique to compute the free energy difference between two hydrate structures of different stoichiometry connected to a reservoir of gas molecules at a prescribed pressure. The method permits the determination of…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
A one-dimensional model of electrons locally coupled to spin-1/2 degrees of freedom is studied by numerical techniques. The model is one in the class of $dynamic$ $Hubbard$ $models$ that describe the relaxation of an atomic orbital upon…
The energies at geometries close to the equilibrium for the e$^+$BeO and e$^+$LiF ground states were computed by means of diffusion Monte Carlo simulations. These results allow us to predict the equilibrium geometries and the vibrational…
Three solid solutions of [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$, with $x$ = 0.25 (1), 0.50 (2) and 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single crystal neutron diffraction…