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Quantum Monte Carlo and semiclassical methods are used to solve two and four site cluster dynamical mean field approximations to the square lattice Hubbard model at half filling and strong coupling. The energy, spin correlation function,…
As a result of the application of coarse-graining procedures to describe complex fluids, the study of systems consisting of particles interacting through bounded, repulsive pair potentials has become of increasing interest in the last…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Perturbation Theory. In this range, the system changes from a…
We investigate acceptor and donor states in GaN nanocrystals doped with a single substitutional impurity. Quantum dots (QD's) of zinc-blende structure and spherical shape are considered with the radius ranging from 4.5 to 67.7 A. The…
Determinant Quantum Monte Carlo (DQMC) is used to determine the pairing and magnetic response for a Hubbard model built up from four-site clusters -a two-dimensional square lattice consisting of elemental 2x2 plaquettes with hopping $t$ and…
We report on a combined experimental and theoretical study of Li$^+$ ions solvated by up to 50 He atoms. The experiments show clear enhanced abundances associated with He$_n$Li$^+$ clusters where $n=2$, 6, 8, and 14. We find that classical…
We investigate the multineutron excitations of neutron-rich $^8$He in the electric dipole strength using a $^4$He+$n$+$n$+$n$+$n$ five-body model. Many-body unbound states of $^8$He are obtained in the complex scaling method. We found that…
Solid isotopic helium mixtures have been studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. This method allowed us to study the molar volume as a function of temperature, pressure, and isotopic…
The variational multiparticle-multihole configuration mixing approach (MPMH) to nuclei has been proposed about a decade ago. While the first applications followed rapidly, the implementation of the full formalism of this method has only…
Helium variations are common features of globular clusters (GCs) with multiple stellar populations. All the formation scenarios predict that secondary population stars are enhanced in helium but the exact helium content depends on the…
We present in detail the recently developed multi-configurational symmetrized projector quantum Monte Carlo (MSPQMC) method for excited states of the Hubbard model. We describe the implementation of the Monte Carlo method for a…
Recent studies have reported the detection of the galactic stellar halo wake and dipole triggered by the Large Magellanic Cloud (LMC), mirroring the corresponding response from dark matter (DM). These studies open up the possibility of…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
Magnesium hydride (MgH$_2$) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications. Besides doping, a strategy to decrease such reaction energy…
The surface tension, the adsorption, and the depletion thickness of polymers close to a single nonadsorbing colloidal sphere are computed by means of Monte Carlo simulations. We consider polymers under good-solvent conditions and in the…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
Multiple dopant configurations of Te impurities in close vicinity in silicon are investigated using photoelectron spectroscopy, photoelectron diffraction, and Bloch wave calculations. The samples are prepared by ion implantation followed by…