82 citations · 493 across the 20 of their papers we have counts for
20 papers
Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials
Alexander Ibrahim, Pierre-Nicholas Roy
We present the equation of state (EOS) of solid parahydrogen between and at K, calculated using path-integral Monte Carlo simu…
Three-body potential energy surface for parahydrogen
Alexander Ibrahim, Pierre-Nicholas Roy
We present a 3D isotropic ab initio three-body (para-H) interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated…
Equation of State and First Principles Prediction of the Vibrational Matrix Shift of Solid Parahydrogen
Alexander Ibrahim, Lecheng Wang, Tom Halverson +2
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rot…
Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules
Tobias Serwatka, Pierre-Nicholas Roy
In this contribution, we employ a density matrix based optimization procedure to obtain customized basis functions to describe chains of rotating water molecules in interaction reg…
Quantum Criticality and Universal Behavior in Molecular Dipolar Lattices of Endofullerenes
Tobias Serwatka, Pierre-Nicholas Roy
Fullerene cages allow the confinement of single molecules and the construction of molecular assemblies whose properties strongly deviate from those of free species. In this work, w…
A quantum phase transition in the one-dimensional water chain
Tobias Serwatka, Roger G. Melko, Anton Burkov +1
The concept of quantum phase transitions (QPT) plays a central role in the description of condensed matter systems. In this contribution, we perform high-quality wavefunction-based…