2 papers
physics.chem-ph2012
Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo
James J. Shepherd, Lauretta R. Schwarz, Robert E. Thomas +3
There has been recent literature discussion on the origin and severity of the `sign problem' in full configuration interaction quantum Monte Carlo (FCIQMC) and its `initiator' adap…
cond-mat.mtrl-sci2000
Equilibrium and adhesion of Nb/sapphire: the effect of oxygen partial pressure
Iskander G. Batirev, Ali Alavi, Michael W. Finnis
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation…