Related papers: A comparative study using state-of-the-art electro…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…
Building upon the classical chemo-mechanical theory of Larch{\'e} and Cahn for equilibrium, numerous studies have investigated the transport of species in solids, with or without trapping phenomena. In most applications -- such as the…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for…
We have studied molecular hydrogen in a pure 1D geometry and inside a narrow carbon nanotube by means of the diffusion Monte Carlo method. The one-dimensionality of H2 in the nanotube is well maintained in a large density range, this system…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
We discuss the geometric phases and flux densities for the metastable states of hydrogen with principal quantum number n=2 being subjected to adiabatically varying external electric and magnetic fields. Convenient representations of the…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c…
An electron diffraction technique is used to study the structure of clusters formed in an isentropically expanding supersonic argon jet. The formation of the hcp phase with increasing cluster size is reliably detected for the first time.…
We introduce a new criterion--based on multipole dynamical correlations calculated within Reptation Quantum Monte Carlo--to discriminate between a melting vs. freezing behavior in quantum clusters. This criterion is applied to small…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
The differential cross sections for low-energy muonic hydrogen atom scattering in solid molecular H$_2$, D$_2$ and T$_2$ targets under low pressure have been calculated for various temperatures. The polycrystalline fcc and hcp structure of…
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Perturbation Theory. In this range, the system changes from a…
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditions required exceeding hundreds of GPa remain a daunting…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
The possibility that disorder may stabilize a superfluid phase of para-hydrogen in two dimensions is investigated theoretically by means of Quantum Monte Carlo simulations. We model disorder using a random distribution of scatterers, and…
We study model protein solutions and colloidal suspensions in the temperature range whereupon the nature of the system changes from a homogeneous fluid to a "cluster fluid". It is commonly assumed - as deduced by the behavior of the…