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

@article{Lau2021RegionalEE, title={Regional Embedding Enables High-Level Quantum Chemistry for Surface Science.}, author={Bryan Lau and Gerald Knizia and Timothy C. Berkelbach}, journal={The journal of physical chemistry letters}, year={2021}, 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…

## 23 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.

- ChemistryThe Journal of chemical physics
- 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.

### Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface

- ChemistryThe journal of physical chemistry letters
- 2022

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…

### A shortcut to the thermodynamic limit for quantum many-body calculations of metals

- PhysicsNature Computational Science
- 2021

Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are crucial for computational materials science. Methods such as coupled…

### Cerium Oxides without U: The Role of Many-Electron Correlation

- 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.

### Second-Order Active-Space Embedding Theory.

- ChemistryJournal of chemical theory and computation
- 2022

Quantum embedding schemes are a promising way to extend multireference computations to large molecules with strong correlation effects localized on a small number of atoms. This work introduces a…

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

- ChemistryJournal of chemical theory and computation
- 2021

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
- 2022

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,…

### 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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