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The ground-state properties of two-dimensional liquid $^4$He at zero temperature are studied by means of a quadratic diffusion Monte Carlo method. As interatomic potential we use a revised version of the HFDHE2 Aziz potential which is…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
We report on the study of binary collisions between quantum droplets formed by an attractive mixture of ultracold atoms. We distinguish two main outcomes of the collision, i.e. merging and separation, depending on the velocity of the…
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids). The QMC results…
We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…
We report the measurement of collisions between two Bose-Einstein condensates with strong dipolar interactions. The collision velocity is significantly larger than the internal velocity distribution widths of the individual condensates, and…
Helium tagging in action spectroscopy is an efficient method for measuring the absorption spectrum of complex molecular ions with minimal perturbations to the gas phase spectrum. We have used superfluid helium nanodroplets doped with…
In high dimensions, reflective Hamiltonian Monte Carlo with inexact reflections exhibits slow mixing when the particle ensemble is initialised from a Dirac delta distribution and the uniform distribution is targeted. By quantifying the…
With recent experiments investigating the optical properties of progressively smaller plasmonic particles, quantum effects become increasingly more relevant, requiring a microscopic description. Using the density matrix formalism we analyze…
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…
We present the results of the density functional theory study of Co_n Mo_m nanoclusters with n+m=x and 2<=x<=6 atoms on the all-electron level using the generalized gradient approximation. The discussion of the properties of the pure cobalt…
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the…
When weakly-bound complexes are multiply excited by intense electromagnetic radiation, energy can be exchanged between neighboring atoms through a type of resonant interatomic Coulombic decay (ICD). This decay mechanism due to multiple…
The gelation kinetics of silica nanoparticles is a central process in physical chemistry, yet it is not fully understood. Gelation times are measured to increase by over 4 orders of magnitude, simply changing the monovalent salt species…
In transition metal oxides, quantum confinement arising from a large surface to volume ratio often gives rise to novel physico-chemical properties at nanoscale. Their size dependent properties have potential applications in diverse areas,…
Recently, a diffusion Monte Carlo algorithm was applied to the study of spin dependent interactions in condensed matter. Following some of the ideas presented therein, and applied to a Hamiltonian containing a Rashba-like interaction, a…
The ground state of a free standing, self-bound droplet comprising four hundred dipolar Bose particles with aligned dipole moments, with an additional purely repulsive two-body interaction, is investigated by Quantum Monte Carlo…
The differential elastic cross sections of $^{12}$C - $^{12}$C, $^{16}$O - $^{16}$O and $^{20}$Ne - $^{20}$Ne nuclei scattering are calculated in the complete Glauber theory with the account of the modification due to Coulomb interaction…
We study cluster perturbation theory [Phys. Rev. Lett. \textbf{84}, 522 (2000)] when auxiliary field quantum Monte Carlo method is used for solving the cluster hamiltonian. As a case study, we calculate the spectral functions of the Hubbard…
The two-dimensional two-orbital Hubbard model is studied with the use of finite-size cluster worldline quantum Monte Carlo algorithm. This model is widely used for simulation of the band structure of FeAs clusters, which are structure…