Quantum Monte Carlo | Argonne National Laboratory

Computational Chemistry and Materials Science

CPS combines theory and large-scale computational resources to address scientific challenges in chemical and material systems.
Getting the right spin on Fe-complexes

In a study published in Journal of Chemical Theory and Computation, researchers indicate density-corrected DFT is both significantly more accurate and reliable and yields a consistent prediction for the Fe–Porphyrin complex.
Hyeondeok Shin

Physicist & computational scientist with expertise in chemistry, condensed matter physics, & computational physics. He specializes in methods & applications of Density Functional Theory, Quantum Chemistry, & Quantum Monte Carlo for functional materials.
Anouar Benali

Development and implementation of high accuracy quantum chemistry and computational material science methods for High Performance Computing (HPC)

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