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9 papers · 2 filters
Anhamonic finite temperature effects on the Raman and Infrared spectra to determine the crystal structure phase III of solid molecular hydrogen
Ranber Singh, Sam Azadi, Thomas D. Kühne
We present theoretical calculations of the Raman and IR spectra, as well as electronic properties at zero and finite temperature to elucidate the crystal structure of phase III of…
Ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effects
K. T. Wikfeldt, A. Michaelides
Ab initio simulations that account for nuclear quantum effects have been used to examine the order-disorder transition in squaric acid, a prototypical H-bonded antiferroelectric cr…
A first principles study of As doping at a disordered Si--SiO interface
Fabiano Corsetti, Arash A. Mostofi
Understanding the interaction between dopants and semiconductor-oxide interfaces is an increasingly important concern in the drive to further miniaturize modern transistors. To thi…
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
M. J. Gillan, D. Alfe, P. J. Bygrave +2
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate \emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods…
Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen
S. Azadi, W. M. C. Foulkes, T. D. Kuehne
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 insula…
Fate of density functional theory in high-pressure solid hydrogen
S. Azadi, W. M. C. Foulkes
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diag…