A Scalable Route to First-Order Response Properties with Correlated Sampling Phaseless Auxiliary-Field Quantum Monte Carlo
To make useful connections with experimental measurements, correlated electronic structure theories must accurately predict chemical properties in addition to energies. We present a finite-difference based algorithm to compute first-order response properties with phaseless auxiliary-field quantum Mo...
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| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | , , |
| منشور في: |
2025
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