Wagner research group



QMC-HAMM is a Department of Energy supported program to produce high accuracy microscopic data for correlated electronic systems. The collaboration brings together researchers from diverse background to connect multiple scales in systems from hydrogen at high pressure to bilayer graphene.

Simons collaboration on the many-electron problem

This Simons collaboration on the many-electron problem seeks to bring together experts in many-electron systems to solve many-electron quantum problems as accurately as possible. A particularly impactful result of this collaboration has been called multi-messenger computation, in which multiple high level, but approximate, techniques are used simultaneously on a single well-defined problem. If consensus can be reached between multiple approaches, then the result can be accepted. Our group led one of these studies on transition metal systems, available here.

PYQMC package

Our group develops a python package pyqmc that enables relatively simple first-principles quantum Monte Carlo calculations. This package integrates closely with pyscf. Between the two of them, most many-body quantum methods are represented. This is synergistic with the objective of the Simons collaboration. This project is supported by the NSF SSI program.


DIGI-MAT is an educational program focused on combining materials science with data science. The program supports graduate students through a course of study, topped off with an internship and a final project. This project is supported by the NSF NRT program.