A Reduced Order Model approach for First-Principles Molecular Dynamics Computations
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866917295032369152 |
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| author | Cheung, Siu Wun Choi, Youngsoo Fattebert, Jean-Luc Kaufman, Jonas Osei-Kuffuor, Daniel |
| author_facet | Cheung, Siu Wun Choi, Youngsoo Fattebert, Jean-Luc Kaufman, Jonas Osei-Kuffuor, Daniel |
| contents | To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit optimization of electronic wavefunctions. We sample a priori representative atomic configurations and construct a low-dimensional basis that efficiently approximates the electronic structure subspace. Subsequently, we employ this reduced basis in a direct solver for the electronic single particle density matrix, thereby enabling the efficient determination of ground state without iterative wavefunction optimization. We demonstrate the efficacy of our approach in a Born-Oppenheimer molecular dynamics of a water molecule, showing that the resulting simulations accurately reproduce key structural properties, such as bond lengths and bond angle, obtained from full first-principles molecular dynamics. This work highlights the potential of data-driven approaches to develop efficient electronic structure solvers for first-principles simulations. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2602_22390 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A Reduced Order Model approach for First-Principles Molecular Dynamics Computations Cheung, Siu Wun Choi, Youngsoo Fattebert, Jean-Luc Kaufman, Jonas Osei-Kuffuor, Daniel Numerical Analysis Materials Science Computational Physics To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit optimization of electronic wavefunctions. We sample a priori representative atomic configurations and construct a low-dimensional basis that efficiently approximates the electronic structure subspace. Subsequently, we employ this reduced basis in a direct solver for the electronic single particle density matrix, thereby enabling the efficient determination of ground state without iterative wavefunction optimization. We demonstrate the efficacy of our approach in a Born-Oppenheimer molecular dynamics of a water molecule, showing that the resulting simulations accurately reproduce key structural properties, such as bond lengths and bond angle, obtained from full first-principles molecular dynamics. This work highlights the potential of data-driven approaches to develop efficient electronic structure solvers for first-principles simulations. |
| title | A Reduced Order Model approach for First-Principles Molecular Dynamics Computations |
| topic | Numerical Analysis Materials Science Computational Physics |
| url | https://arxiv.org/abs/2602.22390 |