相关论文: A diffusion Monte Carlo study of small para-Hydrog…

Molecular para-hydrogen has been proposed theoretically as a possible candidate for superfluidity, but the eventual superfluid transition is hindered by its crystallization. In this work, we study a metastable non crystalline phase of bulk…

The first three dynamic multipole polarizabilities for the ground state of hydrogen, helium, hydride ion, and positronium hydride PsH have been computed using the variational Monte Carlo (VMC) method and explicitly correlated wave…

We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…

A path integral Monte Carlo method based on the worm algorithm has been developed to compute the chemical potential of interacting bosonic quantum fluids. By applying it to finite-sized systems of helium-4 atoms, we have confirmed that the…

Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications have recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of…

The small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. State-of-the-art coupled cluster (CC) theory and…

A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…

Macroscopic systems of hydrogen molecules exhibit a rich thermodynamic phase behavior. Due to the simplicity of the molecular constituents a detailed exploration of the thermal properties of these boson systems at low temperatures is of…

Detailed numerical results obtained with state-of-the-art Quantum Monte Carlo (QMC) simulations are presented for the superfluid phase of $^4$He at saturated vapor pressure. The aim of this contribution is that of providing reliable,…

Variational Monte Carlo method is used to calculate ground state properties of $^4$He droplets, containing 70, 112, 168, 240, 330, and 728 particles. The resulting particle and kinetic energy densities are used as an input in the…

We present results of a theoretical study of para-hydrogen and ortho-deuterium clusters at low temperature (0.5 K < T < 3.5 K), based on Path Integral Monte Carlo simulations. Clusters of size up to N=21 para-hydrogen molecules are nearly…

A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction…

The fragmentation of multiply charged atomic sodium clusters of mass 200 is investigated using the Micro-canonical Metropolis Monte Carlo (MMMC) statistical technique for excitation energies up to 200 eV and for cluster charges up to $+9e$.…

This paper introduces a Monte Carlo method for maximum likelihood inference in the context of discretely observed diffusion processes. The method gives unbiased and a.s.\@ continuous estimators of the likelihood function for a family of…

Monte Carlo computer simulations of a quasi two dimensional (2D) dipolar fluid at low and intermediate densities indicate that the structure of the fluid is well described by an ideal mixture of self-assembling clusters. A detailed analysis…

We present an elementary and self-contained account of the analogies existing between classical diffusion and the imaginary-time evolution of quantum systems. These analogies are used to develop a new quantum simulation method which allows…

We introduce a multiscale Monte Carlo algorithm to simulate dense simple fluids. The probability of an update follows a power law distribution in its length scale. The collective motion of clusters of particles requires generalization of…

The ground-state properties of two-component repulsive Fermi gases in two dimensions are investigated by means of fixed-node diffusion Monte Carlo simulations. The energy per particle is determined as a function of the intercomponent…

Ground state energies for confined hydrogen (H) and helium (He) atoms, inside a penetrable/impenetrable compartment have been calculated using Diffusion Monte Carlo (DMC) method. Specifically, we have investigated spherical and ellipsoidal…

The Diffusion Monte Carlo (DMC) method is applied to compute the ground state energies of the water monomer and dimer and their D 2 O isotopomers using MB-pol; the most recent and most accurate ab inito- based potential energy surface…