About this Research Topic
Mimicking nature’s efficient biochemical conversions is a field of growing interest both experimentally and theoretically. However, understanding biological processes at a theoretical level requires solving the complex electronic structures involved for ground and excited states and their interplay with geometry and environment at molecular scale. Current standard advanced ab initio theoretical methods are not able to meet this challenge and density functional theory (DFT) has been for a long time the only computational tool to support and complement experimental findings. Having higher-level, many-body computational methods available to investigate the complicated electronic structures and how they evolve in bio-chemical reactions and bio-inspired processes is urged to ultimately support the design and optimization of artificial catalysts.
Recently, several approaches have come to life that offer scientists the opportunity to tackle challenging topics in bio-mimicry, activation of small molecules, oxygen transport, organic electronics, spin inversion in metallo-porphyrins and more by computer simulations. Examples include:
(1) The Generalized Active Space concept used to constrain multi-configuration self-consistent field (MCSCF) wave functions (GASSCF and SplitGAS) and its extension to second order perturbation theory, GASPT2.
(2) The density matrix renormalization group (DMRG) formalism.
(3) the variational two-body reduced density matrix approach (v-2RDM).
(4) and recent Stochastic-CASSCF implementations.
The list can easily be expanded by considering methods aiming at recovering dynamic correlation effects such as the recent linearized coupled-cluster approach (LCC) and the multiconfiguration pair-density functional theory (MC-PDFT). By these approaches much larger active spaces up to 60 electrons and 70 orbitals are accessible. These methods are completely general and can be practically applied to biological systems of great interest. When coupled with density fitting techniques, such as the Resolution-of-Identity Choleski-Decomposition (RICD), one-electron expansions easily up to 2000 basis functions and molecular systems containing up to a few hundreds atoms become accessible. The present Research Topic welcomes original research, in the form of articles, short communications and review papers reporting novel advances theoretical developments and aiming at using computer simulations as tools to understand bio-chemical reactions and bio-inspired catalysts.
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