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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…
A universal relationship between scaled size and scaled energy is explored in five-body self-bound quantum systems. The ground-state binding energy and structure properties are obtained by means of the diffusion Monte Carlo method. We use…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
We present a comparative study of the rotational characteristics of various molecule-doped 4He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
We investigate two-species Bose gases in traps with various interactions using variational Quantum Monte Carlo (VMC) techniques at zero temperature. The bosons are represented by hard spheres (HS) whose diameter is equivalent to the s-wave…
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…
The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of $^3$He atoms bound to a cluster of $^4$He atoms, by using a previously determined optimum filling of single-fermion orbits with well defined…
Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to…
A self-contained and tutorial presentation of the diffusion Monte Carlo method for determining the ground state energy and wave function of quantum systems is provided. First, the theoretical basis of the method is derived and then a…
The three-body dynamics of the ionization of the atomic hydrogen by 30 keV antiproton impact has been investigated by calculation of fully differential cross sections (FDCS) using the classical trajectory Monte Carlo (CTMC) method. The…
We report a study of the electronic dissociation energy of the water dimer using quantum Monte Carlo (QMC) techniques. We have performed variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) calculations of the…
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry (QC) calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection…
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
We present a variational Monte Carlo study of a model one dimensional electron gas on the continuum, with long-range interaction (1/r decay). At low density the reduced dimensionality brings about pseudonodes of the many-body wavefunction,…
We present a novel approach that allows to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric enthalpy functional, where the coupling with the…
We have employed the steepest descent method to optimise the variational ground state quantum Monte Carlo wave function for He, Li, Be, B and C atoms. We have used both the direct energy minimisation and the variance minimisation…