Related papers: Quantum Monte Carlo study of small pure and mixed …
We report results for the ground-state energy and structural properties of small $^4$He-T$\downarrow$ clusters consisting of up to 4 T$\downarrow$ and 8 $^4$He atoms. These results have been obtained using very well-known $^4$He-$^4$He and…
This work expands recent investigations in the field of spin-polarized tritium (T$\downarrow$) clusters . We report the results for the ground state energy and structural properties of large T$\downarrow$ cl usters consisting of up to 320…
The ground-state properties of spin-polarized tritium T$\downarrow$ at zero temperature are obtained by means of diffusion Monte Carlo calculations. Using an accurate {\em ab initio} T$\downarrow$-T$\downarrow$ interatomic potential we have…
The ground state properties of spin-polarized deuterium (D$\downarrow$) at zero temperature are obtained by means of the diffusion Monte Carlo calculations within the fixed-node approximation. Three D$\downarrow$ species have been…
We present an extensive study of the static and dynamic properties of systems of spin-polarized tritium atoms. In particular, we calculate the two-body |F,m_F>=|0,0> s-wave scattering length and show that it can be manipulated via a…
We report results from spin trimer-based cluster quantum Monte Carlo simulations for the thermodynamic properties of two-dimensional frustrated quantum antiferromagnets that are composed of weakly-coupled three-spin (trimer) clusters. In…
The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic…
We study the magnetic relaxation of a system of localized spins interacting through weak dipole interactions, at a temperature large with respect to the ordering temperature but low with respect to the crystal field level splitting. The…
Ground state of weakly bound dimers and trimers with a radius extending well into the classically forbidden region is explored, with the goal to test the predicted universality of quantum halo states. The focus of the study are molecules…
Nanostructures based on platinum, such as small clusters or STM-tips, often exhibit an atomistic structure that relies upon one or very few strongly under-coordinated platinum atoms. Here, we analyze a paradigmatic example, an apex atom on…
Homonuclear spin-polarized alkali-metal trimers in their lowest-lying electronic state are investigated theoretically. Their equilibrium geometries and binding energies are determined with the state-of-the-art quantum chemical methods at…
We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for…
We report ground state energies and structural properties for small helium clusters (4He) containing an H- impurity computed by means of variational and diffusion Monte Carlo methods. Except for 4He_2H- that has a noticeable contribution…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
The minimal number of 3He atoms required to form a bound cluster has been estimated by means of a Diffusion Monte Carlo procedure within the fixed-node approximation. Several importance sampling wave functions have been employed in order to…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
Dissociation and fission of small neutral, singly and doubly charged strontium clusters are studied by means of ab initio density functional theory methods and high-resolution time-of-flight mass spectrometry. Magic numbers for small…
Monodispersed strontium titanate nanoparticles were prepared and studied in detail. It is found that ~10 nm as-prepared stoichiometric nanoparticles are in a polar structural state (with possibly ferroelectric properties) over a broad…
We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…