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Sliced Basis Density Matrix Renormalization Group for Electronic Structure.

E Miles Stoudenmire¹, Steven R White¹

¹Department of Physics and Astronomy, University of California, Irvine, California 92697-4575, USA.

Physical Review Letters

|January 18, 2018

Summary

This summary is machine-generated.

We developed a hybrid method for the density matrix renormalization group (DMRG) in continuous systems, achieving linear computational scaling for hydrogen chains up to 1000 atoms. This efficient approach is ideal for chainlike molecules.

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Area of Science:

Computational Chemistry
Quantum Many-Body Physics

Background:

The density matrix renormalization group (DMRG) is a powerful method for quantum many-body systems.
Applying DMRG to continuous systems presents significant computational challenges.

Purpose of the Study:

To introduce a novel hybrid approach for applying DMRG to continuous systems.
To enable efficient and accurate calculations for chainlike molecules.

Main Methods:

Combining a grid approximation along one direction with a finite Gaussian basis set for the remaining directions.
Utilizing the grid approximation for the long direction in chainlike molecules.
Implementing a compression method for long-ranged two-electron interactions.

Main Results:

Achieved approximately linear computational time scaling with the number of atoms for hydrogen chain systems.
Demonstrated near-exact minimal basis set calculations for up to 1000 atoms.
Presented results for shorter hydrogen chains using up to triple-ζ basis sets.

Conclusions:

The hybrid DMRG approach offers a computationally efficient solution for continuous systems.
This method shows promise for accurate electronic structure calculations of extended molecular systems.