TY - JOUR

T1 - ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory

AU - Weber, Cedric

PY - 2020/5/19

Y1 - 2020/5/19

N2 - We introduce the unification of dynamical mean field theory (DMFT) and linear- scaling density functional theory (DFT), as recently implemented in ONETEP, a linear- scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlated electronic behavior while simultaneously including the effects of the environment, making it ideally suited for studying complex and heterogeneous systems that contain transition metals and lanthanides, such as metalloproteins. We systematically introduce the necessary formalism, which must account for the non- orthogonal basis set used by ONETEP. In order to demonstrate the capabilities of this code, we apply it to carbon monoxide-ligated iron porphyrin and explore the distinctly quantum-mechanical character of the iron 3d electrons during the process of photodissociation.

AB - We introduce the unification of dynamical mean field theory (DMFT) and linear- scaling density functional theory (DFT), as recently implemented in ONETEP, a linear- scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlated electronic behavior while simultaneously including the effects of the environment, making it ideally suited for studying complex and heterogeneous systems that contain transition metals and lanthanides, such as metalloproteins. We systematically introduce the necessary formalism, which must account for the non- orthogonal basis set used by ONETEP. In order to demonstrate the capabilities of this code, we apply it to carbon monoxide-ligated iron porphyrin and explore the distinctly quantum-mechanical character of the iron 3d electrons during the process of photodissociation.

M3 - Article

SN - 1549-9618

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

ER -