Published February 21, 2025 | Version v2

Integrals for "Quantum Simulations of Chemistry in First Quantization with any Basis Set"

Description

Integrals used to study scalings and carry out resource estimations. We did not upload the matrices for basis sets with 32000 functions because of large matrix sizes (8 GB per matrix). These integrals correspond to matrix elements of the Hamiltonian in the original basis (Eq. (II.1) and Eq.(III.6)) in this version of the manuscript: (arXiv:2408.03145v2 [quant-ph]), and not in the Pauli string representation. 

UPDATE: in the previous version of matrices in dual plane wave basis, kinetic energy + electron nuclear term gave the correct one-body contribution, but each individual file had an error in it. In this version, we updated the correct kinetic energy and electron nuclear matrices. Notice that electron-nuclear files are just diagonal elements so you need to convert it to a matrix to get correct kinetic + electron nuclear term. Also, dual plane waves electron-electron matrix includes a factor of 1/2 in it. FCIDUMP files are the same as in previous version.

Files

diamond-8-4096.zip

Files (1.7 GB)

Name Size
md5:5f91b2b5b3a49f55c7565f4cf15835fa
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md5:c0a265e98d4ea49bd32fda936dfec04b
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md5:f8469f66a3f656b11bce591b26f1feb4
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md5:96e92ef7879465f0bde7fa5cf5e8f9ba
6.1 MB Download
md5:2a9739b2b0cb4f896c83c65b0115db8a
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md5:958de6b942c2de18c6087337b963d85c
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42.1 MB Preview Download