Coupled Cluster - Catalysis

What is Coupled Cluster (CC) Method?

The Coupled Cluster (CC) method is a highly accurate computational approach widely used in quantum chemistry to describe the electronic structure of molecules. Originating from many-body physics, this method is known for its ability to handle electron correlation effects effectively, making it a powerful tool for studying catalytic systems.

Why is CC Important in Catalysis?

Catalysis involves complex interactions between molecules and active sites on catalysts. These interactions are highly dependent on the electronic structure of the molecules involved. The CC method provides a detailed and precise description of these electronic structures, which is crucial for understanding and predicting catalytic behavior.

How Does the CC Method Work?

The CC method uses an exponential ansatz to approximate the wave function of a quantum system. This approach captures electron correlation by systematically including the contributions of single, double, triple, and higher-order excitations. The most common variant is CCSD (Coupled Cluster with Single and Double excitations), but more advanced versions like CCSD(T) also include perturbative triple excitations for even greater accuracy.

Applications of CC in Catalysis

The CC method has been applied to various catalytic processes, including:

Homogeneous catalysis: Studying the mechanisms of transition metal complexes in solution.
Heterogeneous catalysis: Investigating surface reactions on solid catalysts.
Enzyme catalysis: Understanding the role of enzymes in biochemical reactions.

Challenges and Limitations

Despite its accuracy, the CC method is computationally expensive, which limits its application to relatively small systems. For larger catalytic systems, approximations or combined methods like DFT-CC (Density Functional Theory coupled with Coupled Cluster) are often employed to balance accuracy and computational cost.

Future Directions

Ongoing research aims to make the CC method more accessible for larger catalytic systems. Advances in algorithm development, parallel computing, and hybrid approaches are expected to expand the applicability of CC methods in catalysis, providing deeper insights into complex catalytic phenomena.

Relevant Publications

Toward Accurate Calculation of Excitation Energies on Quantum Computers with ΔADAPT-VQE: A Case Study of BODIPY Derivatives.

Issue Release: 2024

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics.

Issue Release: 2024

An innovative method of the vertical coupling effect improvement to the tandem Cu(In, Ga)Se/perovskite solar cells using Ag cluster nanostructures.

Issue Release: 2024

Sitagliptin alleviates renal steatosis and endoplasmic reticulum stress in high fat diet-induced obese rats by targeting SREBP-1/CD36 signaling pathway.

Issue Release: 2024

Lipidomics reveals the reshaping of the mitochondrial phospholipid profile in cells lacking OPA1 and mitofusins.

Issue Release: 2024

Multitask methods for predicting molecular properties from heterogeneous data.

Issue Release: 2024

High-Temperature Line List of Phosphaethyne (HCP).

Issue Release: 2024

MP2-Based Composite Extrapolation Schemes Can Predict Core-Ionization Energies for First-Row Elements with Coupled-Cluster Level Accuracy.

Issue Release: 2024

Fock Space Coupled-Cluster Method for the Ground and Excited States of the NaMg Molecular Cation.

Issue Release: 2024

Infection burden, periodontal pathogens, and their interactive association with incident all-cause and Alzheimer\'s disease dementia in a large national survey.

Issue Release: 2024

Real-space visualization of a defect-mediated charge density wave transition.

Issue Release: 2024

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes.

Issue Release: 2024

Pituitary cyclase-activating polypeptide targeted treatments for the treatment of primary headache disorders.

Issue Release: 2024

Proteome-wide analysis reveals G protein-coupled receptor-like proteins in rice ().

Issue Release: 2024

Construction and Function of Thiolate-Bridged Diiron NH Nitrogenase Model Complexes.

Issue Release: 2024

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces.

Issue Release: 2024

Quantum Information Orbitals (QIO): Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality.

Issue Release: 2024

Overweight and obesity trends and associated factors among reproductive women in Ethiopia.

Issue Release: 2024

Cofactor maturase NifEN: A prototype ancient nitrogenase?

Issue Release: 2024

A neural network-based four-body potential energy surface for parahydrogen.

Issue Release: 2024

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