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<p>Møller–Plesset second-order perturbation theory (MP2) and resolution-of-the-identity MP2 (RI-MP2) are foundational methods in electronic structure calculations, offering a pathway for incorporating electron correlation. However, the steep computational cost limits their application to small systems. This work presents optimized standard MP2 and RI-MP2 algorithms designed for modern single-node workstations equipped with multi-core CPUs and substantial memory. For MP2, a fully in-core algorithm is developed, storing intermediate data in memory to eliminate I/O overhead. For RI-MP2, both in-core and disk-based algorithms were implemented, with automatic selection of the optimal approach based on system size and available computational resources. These advancements enable standard MP2 and RI-MP2 calculations for systems with over 3000 and 10,000 basis functions, respectively, on accessible workstations. These results highlight the feasibility of performing standard MP2 and RI-MP2 calculations for large molecular systems using standard computational resources, thereby greatly expanding the practical applicability of these methods.</p>

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Advancing standard MP2 and RI-MP2 limits on moderate workstations: efficient algorithms for larger molecular systems

  • 期刊论文

  • 发表日期：

    2026年3月17日

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  • Lin Shen,
  • Zhigang Ni

摘要

Møller–Plesset second-order perturbation theory (MP2) and resolution-of-the-identity MP2 (RI-MP2) are foundational methods in electronic structure calculations, offering a pathway for incorporating electron correlation. However, the steep computational cost limits their application to small systems. This work presents optimized standard MP2 and RI-MP2 algorithms designed for modern single-node workstations equipped with multi-core CPUs and substantial memory. For MP2, a fully in-core algorithm is developed, storing intermediate data in memory to eliminate I/O overhead. For RI-MP2, both in-core and disk-based algorithms were implemented, with automatic selection of the optimal approach based on system size and available computational resources. These advancements enable standard MP2 and RI-MP2 calculations for systems with over 3000 and 10,000 basis functions, respectively, on accessible workstations. These results highlight the feasibility of performing standard MP2 and RI-MP2 calculations for large molecular systems using standard computational resources, thereby greatly expanding the practical applicability of these methods.