# Regional Embedding Enables High-Level Quantum Chemistry for Surface Science.

@article{Lau2020RegionalEE, title={Regional Embedding Enables High-Level Quantum Chemistry for Surface Science.}, author={Bryan T G Lau and Gerald Knizia and Timothy C. Berkelbach}, journal={The journal of physical chemistry letters}, year={2020}, pages={ 1104-1109 } }

Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects of otherwise periodic systems. However, the breaking of translational symmetry necessitates large supercells that are often prohibitive for correlated wave function methods. As an alternative, this paper introduces the regional embedding approach, which enables correlated wave function treatments of only a target…

## 25 Citations

### Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride.

- PhysicsThe Journal of chemical physics
- 2021

A plane-wave based implementation to obtain intrinsic atomic orbitals and Wannier functions for arbitrary localization potentials is presented and fragment size convergence for a range of approximate many-electron perturbation theories is discussed.

### Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches.

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- 2021

This work describes how high-energy excitations treated by MP2 can be "downfolded" into a low-energy active space to be treated by CCSD, and test the composite approach with the direct random-phase approximation used in place of MP2, yielding a method that is typically (but not always) more cost effective due to the smaller number of orbitals that need to be included in the more expensive C CSD calculation.

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The adsorption of simple gas molecules to metal oxide surfaces is a primary step in many heterogeneous catalysis applications. Quantum chemical modeling of these reactions is a challenge in terms of…

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- PhysicsNature Computational Science
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- Computer ScienceThe journal of physical chemistry letters
- 2021

This work presents the first benchmark of ab initio many-electron theory for electron transfer energies and lattice parameters under periodic boundary conditions and shows that the direct random phase approximation clearly outperforms all DFT variations.

### Local embedding of coupled cluster theory into the random phase approximation using plane waves.

- PhysicsThe Journal of chemical physics
- 2021

An embedding approach to treat local electron correlation effects in periodic environments and calculates adsorption energies of molecules on a surface and in a chabazite crystal cage, as well as the formation energy of a lattice impurity in a solid at the level of highly accurate many-electron perturbation theories.

### Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding.

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Fragment embedding has been widely used to circumvent the high computational scaling of using accurate electron correlation methods to describe the electronic ground states of molecules and…

### Systematic Improvability in Quantum Embedding for Real Materials

- Materials SciencePhysical Review X
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Quantum embedding methods have become a powerful tool to overcome deﬁciencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle,…

### Optical properties of defects in solids via quantum embedding with good active space orbitals

- Chemistry
- 2023

The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of…

### Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems.

- ChemistryJournal of chemical theory and computation
- 2022

The cluster-in-molecule (CIM) method was extended to systems with periodic boundary conditions (PBCs) in a previous work (PBC-CIM) [J. Chem. Theory Comput.2019, 15, 2933], which is able to compute…

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