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Trajectory Data Analyses for Pedestrian Space-time Activity Study

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Novel strategy to implement active-space coupled-cluster methods.

Zoltán Rolik¹, Mihály Kállay¹

¹MTA-BME "Lendület" Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H-1521 Budapest, Hungary.

The Journal of Chemical Physics

|April 2, 2018

Summary

This summary is machine-generated.

A new computational method improves coupled-cluster (CC) calculations by combining string representations and matrix products for higher excitations. This efficient approach enhances quantum chemistry simulations and aids in studying molecular interactions.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

Coupled-cluster (CC) methods are essential for accurate electronic structure calculations.
Implementing CC methods with higher excitations remains computationally demanding.
Efficient algorithms are crucial for advancing theoretical chemistry.

Purpose of the Study:

To develop a novel, efficient computational framework for coupled-cluster (CC) methods.
To enable accurate calculations including higher excitation levels.
To automate the implementation of multi-reference CC equations.

Main Methods:

A hybrid approach utilizing string representations and matrix products for amplitude and intermediate contractions.
A new diagrammatic technique for compact representation of CC equations.
Automated implementation of single-reference-based multi-reference CC equations for arbitrary excitation levels.

Main Results:

The new method demonstrates efficient evaluation of diagram contributions via vectorized subroutines.
Timing results for test calculations on complete active-space problems show performance gains.
The code was successfully applied to study weak interactions in the Be dimer.

Conclusions:

The presented approach offers a significant improvement in the efficiency and applicability of CC methods.
The automated implementation facilitates complex quantum chemical calculations.
This work advances the capability to study intricate molecular systems and interactions.