The National Renewable Energy Laboratory in Golden, Colorado, invites applications for a postdoc position in Materials Chemistry. Particularly encouraged are those who are interested in beyond- density functional theory methods developments capable of dealing with strong correlations and dynamical response functions, within the Questaal electronic structure package (http://www.questaal.org). This project is led by Mark van Schilfgaarde, who has a joint position at NREL and at King's College London. The primary aim is to adapt Questaal, designed for materials physics, to the chemistry environment. Questaal uses an advanced Green's function based electronic structure method with a self-consistent low-order diagrammatic theory at its core, called the Quasiparticle Self-Consistent GW approximation, with many extensions, such as Dynamical Mean Field theory, as described in this methods paper.

This project will build on recent new developments to significantly advance our ability to address complex chemical processes with high fidelity. It is hoped that the new advances will enable it to approximate the fidelity of the best quantum chemical approaches while scaling much better with system size, and also providing a natural route to make high-fidelity dynamical response functions.

For applications, the enhanced theory will be used to study low-dimensional systems: organic
molecules on halide perovskites, teaming with staff in NREL's CHOISE center, and photoexcitations in nanoscale particles used in catalysis, teaming with activities in NREL's solar photochemistry program. The key methodological advances are :
(1) to implement a new basis of Jigsaw Puzzle Orbitals;
(2) reformulate the theory in real space to achieve efficient scaling with system size;
(3) Add diagrams not considered in an ab initio context to surmount key current limitations;
(4) augment the core diagrammatic method with dynamical mean field theory;
(5) construct efficient computation of RPA total energy;
(6) design specifically for next-generation machines.

To discuss the position or your personal situation, email Mark van Schilfgaarde.   To apply for the position, go through the NREL careers portal.

This position is part of a new Computational Sciences Center, and is supported by the U.S. Department of Energy, Basic Energy Sciences.