High-pressure hydrogen sulfide by diffusion quantum Monte Carlo

Electrical conductivity of high-pressure liquid hydrogen by quantum Monte Carlo methods.

We compute the electrical conductivity for liquid hydrogen at high pressure using Monte Carlo techniques. The method uses coupled electron-ion Monte Carlo simulations to generate configurations of liquid hydrogen. For each configuration, correlated sampling of electrons is performed in order to calculate a set of lowest many-body eigenstates and current-current correlation functions of the syst...

Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen.

A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that molecular dissociation may occur through a continuous crossover rather than a first-order transition. Here we study the nature of molecular dissociation in flu...

Bilinear diffusion quantum Monte Carlo methods.

The standard method of quantum Monte Carlo for the solution of the Schrödinger equation in configuration space can be described quite generally as devising a random walk that generates-at least asymptotically-populations of random walkers whose probability density is proportional to the wave function of the system being studied. While, in principle, the energy eigenvalue of the Hamiltonian can ...

Metallization and Dissociation in High Pressure Liquid Hydrogen by an Efficient Molecular Dynamics with Quantum Monte Carlo

RVB phase of hydrogen at high pressure: towards the first ab-initio Molecular Dynamics by Quantum Monte Carlo

3 To myself 4 I want acknowledge: Sandro Sorella for his patience with me. In these years he taught many things but I spent enough time to understand them (especially his QMC code); Irina Yegorova: My sweet ljubimaja, she corrected my thesis, and promised to listen to my presentation, poor girl; Lorenzo Stella: My personal " contarolo " , since he helped me many many times. It's unbelievable, b...