We theoretically predict spatial separation of spin-polarized ballistic currents in transition metal dichalcogenides (TMDs) due to trigonal warping. We quantify the effect in terms of spin polarization of charge carrier currents in a prototypical 3-terminal ballistic device where spin-up and spin-down charge carriers are collected by different leads. We show that the magnitude of the current spin polarization depends strongly on the charge carrier energy and the direction with respect to crystallographic orientations in the device. We study the (negative) effect of lattice imperfections and disorder on the observed spin polarization. Our investigation provides an avenue towards observing spin discrimination in a defect-free time reversal-invariant material.

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.