# Coupled Cluster Theory in Materials Science

@article{Zhang2019CoupledCT, title={Coupled Cluster Theory in Materials Science}, author={Igor Ying Zhang and Andreas Gr{\"u}neis}, journal={Frontiers in Materials}, year={2019} }

In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the connection between coupled cluster theory and the random-phase approximation that is widely used in the field of solid-state physics. We will discuss various approaches to improve the computational performance without compromising on accuracy. These approaches…

## 56 Citations

### Abstract Applications of Coupled Cluster Theory to Models of Extended Systems of Fermions

- Physics
- 2022

Applications of Coupled Cluster Theory to Models of Extended Systems of Fermions James Michael Callahan This thesis describes the application of coupled-cluster theory to model systems of metallic…

### Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

- PhysicsJ. Open Source Softw.
- 2022

Coupled-cluster (CC) methods, while substantially more computationally expensive, have proven to be significantly more accurate and reliable, at least for molecules and non-metallic solids, and allow for a systematic accuracy benchmark of other methods.

### Solving the strong-correlation problem in materials

- PhysicsLa Rivista del Nuovo Cimento
- 2021

This article is a short introduction to the modern computational techniques used to tackle the many-body problem in materials. The aim is to present the basic ideas, using simple examples to…

### Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory.

- PhysicsJournal of chemical theory and computation
- 2021

Although the most converged spectra exhibit line shapes that are in good agreement with experimental spectra, they are uniformly shifted to higher energies by about 1 eV, which is not explained by the remaining finite-size errors.

### Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids.

- PhysicsJournal of chemical theory and computation
- 2022

We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC…

### Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems.

- PhysicsThe Journal of chemical physics
- 2021

An overview of simulation methods that are applicable for large system sizes and that can capture the quantum nature of electrons and nuclei in the adiabatic approximation is given.

### Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

- ChemistryWIREs Computational Molecular Science
- 2019

While methodological developments in the last decade made it possible to compute coupled cluster (CC) energies including excitations up to a perturbative triples correction for molecules containing…

### 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…

### 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.

### Normal state of attractive Fermi gases from coupled-cluster theory

- PhysicsPhysical Review A
- 2022

We introduce coupled-cluster (CC) theory for the numerical study of the normal state of two-component, dilute Fermi gases with attractive, short-range interactions at zero temperature. We focus on CC…

## References

SHOWING 1-10 OF 98 REFERENCES

### Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

- Physics
- 2018

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab…

### Periodic and fragment models based on the local correlation approach

- Chemistry
- 2018

A rigorous treatment of dynamical electron correlation in crystalline solids is one of the main challenges in today's materials quantum chemistry and theoretical solid state physics. In this study,…

### Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations

- Physics
- 2016

We use ab initio coupled-cluster theory to compute the spectral function of the uniform electron gas at a Wigner-Seitz radius of r_s=4. The coupled-cluster approximations we employ go significantly…

### Singles correlation energy contributions in solids.

- PhysicsThe Journal of chemical physics
- 2015

The physical relevance and importance of singles are explored alongside illustrative examples of simple weakly bonded systems, including rare gas solids, ice, adsorption of water on NaCl, and solid benzene.

### Communication: Finite size correction in periodic coupled cluster theory calculations of solids.

- PhysicsThe Journal of chemical physics
- 2016

It is shown that the proposed finite size corrections achieve chemical accuracy in the convergence of second-order Møller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 × 2 × 1 and 3 × 3 k-point meshes only.

### Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO.

- PhysicsPhysical review letters
- 2015

A novel and efficient explicitly correlated implementation of second-order perturbation theory for solids using a plane wave basis set and verifying the accuracy of the calculated formation energies using the more accurate coupled cluster singles and doubles theory.

### Coupled cluster channels in the homogeneous electron gas.

- PhysicsThe Journal of chemical physics
- 2014

Numerical evidence is presented which shows that methods based on this renormalisation have convergent energies in the thermodynamic limit including mosaic-only CCD, which is just a renormalised MP2, which all other methods including only a single channel appear to yield divergent energies.

### Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory

- Physics
- 2009

1. Introduction 2. Formal perturbation theory 3. Second quantization 4. Diagrammatic notation 5. Diagrammatic expansions for perturbation theory 6. Proof of the linked-diagram theorem 7.…

### Perspective: Explicitly correlated electronic structure theory for complex systems.

- MathematicsThe Journal of chemical physics
- 2017

This perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids.

### Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

- Computer Science, PhysicsComput. Phys. Commun.
- 2015