[Feature Request] Including long-range interactions by dipole moments

[shuaijiang-ustc]

Summary

Including long-range interactions by dipole moments, so that interactions among gas phase molecules can be properly described.

Detailed Description

Currently, DPLR includes long-range interactions through maximally localized Wannier centers (MLWCs), which can be obtained by the first-principles softwares like CP2K and VASP. However, preparing MLWCs for gas phrase molecules requires a large cell where the molecular electron density deceases to zero on the faces of the cell, which is computationally expensive. As far as I know, quantum chemical softwares like Gaussian, ORCA et al, which can deal with gas phrase molecules efficiently under non-PBC conditions, can derive dipole moments instead of MLWCs. So I am wondering if DPMD could consider long-range interactions based on dipole moments instead of MLWCs only. Similar work has been done in Physnet, but their MD simulations afterwards are inefficient due to the nature of MPNN. Thanks.

Further Information, Files, and Links

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