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Updated: Dec 23, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Finite Temperature Dynamical Density Matrix Renormalization Group for Spectroscopy in Frequency Domain.

Tong Jiang1, Weitang Li1, Jiajun Ren1

  • 1MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, People's Republic of China.

The Journal of Physical Chemistry Letters
|April 23, 2020
PubMed
Summary

We introduce a new method combining dynamical density matrix renormalization group (DDMRG) with matrix product states (MPS) for calculating molecular aggregate spectroscopy. This approach offers accurate, efficient, and parallelizable simulations at finite temperatures.

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