Quick Navigation

Topics

Quantum Networks Quantum Machine Learning

ML and AI for density functional theory: different priorities for Kohn-Sham and orbital-free DFT, for electronic and nuclear DFT

arXiv
Authors: Xin-Hui Wu, Sergei Manzhos

Year

2026

Paper ID

72112

Status

Preprint

Abstract Read

~2 min

Abstract Words

126

Citations

0

Abstract

We overview similarities and, importantly, differences in computational bottlenecks and accuracy requirements that can be addressed with machine learning (ML) and artificial intelligence (AI) techniques in electronic and nuclear DFT. From these follow different promising methodological and algorithmic choices depending on whether one machine learns the exchange correlation (XC) functional, the kinetic energy functional (KEF), the density or the basis functions. In particular, while the popular deep neural networks remain a potent choice in the context of KS DFT, we highlight their disadvantages when building KEFs and highlight conceptual advantages - yet to be fully realized - of symbolic regression for both electronic and nuclear DFT. We point out promising approaches that can be carried from the more extensively investigated ML-enhanced electronic DFT to nuclear DFT.

Why This Paper Matters

  • This paper contributes to the Quantum Networks research area in the Quantum Articles archive.
  • It adds a 2026 reference point for readers tracking recent quantum research.
  • We overview similarities and, importantly, differences in computational bottlenecks and accuracy requirements that can be addressed with machine learning (ML) and artificial...

Paper Tools

Become a member to use research tools

Sign in to open papers, visit source links, share, cite, compare, copy DOI links, request category corrections, and build your reading list.

Show Paper arXiv Publisher Share Cite This Paper Copy URL Compare Copy DOI Add to Reading List Category Correction Request

References & Citation Signals

Local Citation Graph (Related-Paper Links)

Current Paper #72112 #73048 A Non-Commutative Voronovskaya ... #73041 Comment on "Beyond-classical co... #73036 Keyless Covert Communication Ov... #73034 A Novel Parallel QCNN Architect...

External citation index: OpenAlex citation signal • updated 2026-07-24 00:09:21

Community Reactions

Quick sentiment from readers on this paper.

Score: 0
Likes: 0 Dislikes: 0

Sign in to react to this paper.

Discussion & Reviews (Moderated)

Average Rating: 0.0 / 5 (0 ratings)

No written reviews yet.