Nakib H. Protik

The Tamura model is a particular type of first Born approximation of the phonon-isotope scattering problem. The expression for the mode-resolved phonon-isotope scattering rates in this model, derived in 1983, is still widely used in ab initio transport calculations. While the original work emphasized its applicability to low-energy acoustic phonons only, nevertheless, it has also been applied to optical phonons in the field of phonon transport.

Abstract By employing ab initio Migdal-Eliashberg calculations, we predict a fourfold enhancement of the superconducting critical temperature of MgB2 when proximity-coupled to the topological crystal Bi2Se3. We support this result with calculations using the general Leavens scaling method. We show that this effect is a result of dynamic resonant antishielding of Cooper pairs by plasmon-polarons of Dirac electrons in the topological crystal.

Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions.