Related papers: Nuclear Quantum Effects Induce Metallization of De…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
Silicon carbide, a semiconducting material, has gained importance in the fields of ceramics, electronics, and renewable energy due to its remarkable hardness and resistance. In this study, we delve into the impact of nuclear quantum motion,…
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…
Two-dimensional (2D) silicon carbide is an emergent direct band-gap semiconductor, recently synthesized, with potential applications in electronic devices and optoelectronics. Here, we study nuclear quantum effects in this 2D material by…
A recent experimental study of the metallization of hydrogen tracked the direct band gap and vibron frequency via infrared measurements up to ~425 GPa [P. Loubeyre et al., Nature 577, 631 (2020)]. Above this pressure, the direct gap has a…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydro-gen. We focus mostly on phases II and III of hydrogen,…
Effects of nuclear dynamics on the energetics of polythiophene relevant for the performance of organic solar cells are studied for the first time. Nuclear motions change the expectation values of frontier orbital energies and the band gap…