Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform

Abstract

A balanced and efficient description of excited states is essential for accurately capturing ultrafast relaxation processes. In this context, the recently developed mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has demonstrated strong performance. However, its broader applicability to realistic systems requires seamless integration with multiscale simulation frameworks. In this work, we present a modular strategy that integrates MRSF-TDDFT with nonadiabatic molecular dynamics (NAMD) and electrostatic potential fitting (ESPF)-based QM/MM embedding methodologies, in which OpenQP (Open Quantum Platform) serves as a modular electronic-structure backend. To further enhance usability and interoperability, we introduce the Open Simulation Manager (OpenSM), a high-level orchestration framework that unifies QM, QM/MM, and NAMD workflows through a consistent and minimal input interface. The resulting OpenQP–OpenSM provides a flexible and extensible platform for multiscale excited-state simulations, enabling rapid integration of advanced electronic-structure methods and fostering collaborative development.

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BibTeX RIS

BibTeX

@article{mazaherifar2026modular,
  title = {{Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform}},
  author = {Mohsen Mazaherifar and Woojin Park and Simone Bonfrate and Jingbai Li and Miquel Huix-Rotllant and Cheol Ho Choi},
  journal = {Faraday Discussions},
  year = {2026},
  month = sep,
  doi = {10.1039/d6fd00056h},
  url = {https://hal.science/hal-05768352v1},
  note = {CC BY-NC 4.0},
}

RIS

TY  - JOUR
TI  - Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform
AU  - Mohsen Mazaherifar
AU  - Woojin Park
AU  - Simone Bonfrate
AU  - Jingbai Li
AU  - Miquel Huix-Rotllant
AU  - Cheol Ho Choi
PY  - 2026
DA  - 2026/09/28
JO  - Faraday Discussions
DO  - 10.1039/d6fd00056h
UR  - https://hal.science/hal-05768352v1
AB  - A balanced and efficient description of excited states is essential for accurately capturing ultrafast relaxation processes. In this context, the recently developed mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has demonstrated strong performance. However, its broader applicability to realistic systems requires seamless integration with multiscale simulation frameworks. In this work, we present a modular strategy that integrates MRSF-TDDFT with nonadiabatic molecular dynamics (NAMD) and electrostatic potential fitting (ESPF)-based QM/MM embedding methodologies, in which OpenQP (Open Quantum Platform) serves as a modular electronic-structure backend. To further enhance usability and interoperability, we introduce the Open Simulation Manager (OpenSM), a high-level orchestration framework that unifies QM, QM/MM, and NAMD workflows through a consistent and minimal input interface. The resulting OpenQP–OpenSM provides a flexible and extensible platform for multiscale excited-state simulations, enabling rapid integration of advanced electronic-structure methods and fostering collaborative development.
SN  - 1359-6640
SN  - 1364-5498
ER  -

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