Related papers: Spectroscopic data for the LiH molecule from pseud…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
We present a quantum Monte Carlo study of the quantum correlations in the parametric luminescence from semiconductor microcavities in the strong exciton-photon coupling regime. As already demonstrated in recent experiments, a ring-shaped…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…
Thermodynamics of dissipative quantum systems with double-well potentials is studied by the path-integral Monte Carlo (PIMC) method without truncation to the two-state model. For efficient simulation at low temperatures, we develop a new…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report…
Quantum Monte Carlo is an efficient technique for finding the ground-state energy and related properties of small molecules. A major challenge remains in accurate determination of a molecule's geometry, i.e. the optimal location of its…
In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH$^+$…
The introduction of machine learned potentials (MLPs) has greatly expanded the space available for studying Nuclear Quantum Effects computationally with ab initio path integral (PI) accuracy, with the MLPs' promise of an accuracy comparable…
We review the use of the path integral Monte Carlo (PIMC) methodology to the study of finite-size quantum clusters, with particular emphasis on recent applications to pure and impurity-doped He clusters. We describe the principles of PIMC,…
The role of Pauli potentials in the semiclassical simulation of Fermi gases at low temperatures is investigated. An alternative Pauli potential to the usual bivariate Gaussian form by Dorso et al. is proposed. This new Pauli potential…
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying…
The local environment and the energetic properties of one $^3$He atom solved in bulk superfluid $^4$He are studied by means of the diffusion Monte Carlo method. The chemical potential of the $^3$He impurity is calculated with a generalized…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
We report quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A \leq 7 using a realistic Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. A detailed description…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
During the last 15 years, there has been much progress in defining the nuclear Hamiltonian and applying quantum Monte Carlo methods to the calculation of light nuclei. I describe both aspects of this work and some recent results.
A Quadratic Diffusion Monte Carlo method has been used to obtain the equation of state of liquid $^4$He including the negative pressure region down to the spinodal point. The atomic interaction used is a renewed version (HFD-B(HE)) of the…