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Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Synchrotron X-ray diffraction and Raman spectroscopy have been used to study chemical reactions of molecular hydrogen (H2) with sulfur (S) at high pressures. We find theoretically predicted Cccm and Im-3m H3S to be the reaction products at…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…
Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…
Highly size-asymmetrical fluid mixtures arise in a variety of physical contexts, notably in suspensions of colloidal particles to which much smaller particles have been added in the form of polymers or nanoparticles. Conventional schemes…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
We study the effect of temperature up to 1000K on the structure of dense molecular para-hydrogen and ortho-deuterium, using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
We study structure and fluid-phase behaviour of a binary mixture of hard spheres (HSs) and hard spherocylinders (HSCs) in isotropic and nematic states using the $NP_nAT$ ensemble Monte Carlo (MC) method in which a normal pressure tensor…
We apply a simple statistical mechanics cluster approximation for studying clustering in the Kern and Frenkel model of Janus fluids. The approach is motivated by recent Monte Carlo simulations work on the same model revealing that the vapor…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
Exact thermal studies of small (4-site, 5-site and 8-site) Hubbard clusters with local electron repulsion yield intriguing insight into phase separation, charge-spin separation, pseudogaps, condensation, in particular, pairing fluctuations…
A series of MD and DFT simulations were performed to investigate hydrogen self-clustering and retention in tungsten. Using a newly develop machine learned interatomic potential, spontaneous formation of hydrogen platelets was observed after…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
We consider a 3-dimensional lattice model of a network-forming fluid, which has been recently investigated by Girardi and coworkers by means of Monte Carlo simulations [J. Chem. Phys. \textbf{126}, 064503 (2007)], with the aim of describing…
Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…
Low-energy hydrogen irradiation is known to induce bubble formation in tungsten, while its atomistic mechanisms remain little understood. Using first-principles calculations and statistical models, we studied the self-clustering behavior of…