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Related Experiment Video

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Generation and Coherent Control of Pulsed Quantum Frequency Combs

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Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory.

Zhi-Hao Cui¹, Tianyu Zhu¹, Garnet Kin-Lic Chan¹

¹Division of Chemistry and Chemical Engineering , California Institute of Technology , Pasadena , California 91125 , United States.

Journal of Chemical Theory and Computation

|December 10, 2019

Summary

This study presents an efficient quantum embedding framework for ab initio density matrix embedding theory (DMET) calculations in solids. The method accurately computes ground-state properties for materials like silicon and nickel monoxide.

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Area of Science:

Quantum chemistry
Condensed matter physics
Computational materials science

Background:

Accurate electronic structure calculations are crucial for understanding material properties.
Traditional methods struggle with the computational cost for large, complex systems.
Density Matrix Embedding Theory (DMET) offers a promising approach for accurate and efficient calculations.

Purpose of the Study:

To develop and present an efficient quantum embedding framework for ab initio Density Matrix Embedding Theory (DMET) calculations in solids.
To detail the key components of the framework, including orbital selection, virtual space treatment, and integral transformations.
To validate the framework by applying it to diverse solid-state systems.

Main Methods:

Development of an efficient quantum embedding framework for ab initio DMET.
Detailed discussion of orbital mapping, virtual space truncation, and integral transformations.
Application of the framework to hexagonal boron nitride, crystalline silicon, and antiferromagnetic nickel monoxide using large embedded clusters (up to 300 orbitals).

Main Results:

Successful application of the ab initio DMET framework to realistic solid-state systems.
Accurate computation of ground-state properties, including total energy, equation of state, and magnetic moments.
Demonstration of the framework's capability in calculating correlation functions.

Conclusions:

The developed ab initio DMET framework provides an efficient and accurate method for electronic structure calculations in solids.
The framework is versatile and applicable to a range of materials with different electronic properties.
This work advances the computational capabilities for studying complex solid-state systems.