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Author

Akhil Shajan

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Preprint Jul 2026

Quantum Computing Enabled ab initio Molecular Dynamics Simulations

These benchmarks establish LUCJ+SQD as a practical route for integrating current quantum hardware into QM/MM molecular dynamics and provide an early demonstration of condensed-phase QM/MM dynamics driven by a quantum electronic-structure engine.

Susanta Das, Subhamoy Bhowmik, Zhen Li et al. · 0 citations
Preprint Jul 2026

Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding

The EWF-(FCI,SQD) method, a wave-function-based embedding approach combining full configuration interaction (FCI) and sample-based quantum diagonalization (SQD), is a promising new tool for the simulation of molecular systems. However, applications of EWF-(FCI,SQD) have so far been limited to single-point calculations,...

Danil S. Kaliakin, Akhil Shajan, Fangchun Liang et al. · 0 citations

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