{
  "abstract": "Quantum-mechanical approaches, such as density functional theory (DFT), underpin much of modern computational materials science and are the primary source of data for AI-driven discovery. Yet the established electronic-structure codes today represent decades-old software architectures, making new physical models slow and costly to implement, validate, and deploy on emerging hardware. We present Quantum 3xplorer (Q3, pronounced \"Quantum Explorer\"), an AI-native quantum simulation engine written from scratch by AI coding agents under the direction and supervision of domain scientists. As a first and demanding validation case, we implement plane-wave pseudopotential DFT end to end: norm-conserving, ultrasoft, and projector-augmented-wave formalisms, spin polarization, DFT+U, and dispersion corrections, together with forces, stresses, structural relaxation, and electronic-structure analysis. Q3 reproduces established reference implementations, runs faster on a single core in representative benchmarks, and scales across GPU-accelerated supercomputers. It was developed in weeks rather than years. Its layered, physics-first architecture separates abstract quantum-mechanical concepts from their numerical representations, making its framework extendable beyond plane waves to other basis sets and levels of theory. Its inputs and outputs follow structured, schema-validated data standards, making every result AI-ready. Q3 is open source under Apache 2.0 and built to be reused, extended, and improved by the research community. Q3 points to a paradigm shift in how computational quantum science is done. Scientists define the physics, formulate the models, and set the criteria for validation; AI agents write, test, and optimize the code. The decades-long path from a new theory to a trusted, high-performance implementation can thus collapse to days, significantly accelerating scientific discovery.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.42108",
  "author_total": 15,
  "authors": [
    {
      "name": "Vsevolod Biryukov"
    },
    {
      "name": "Sergey V. Barabash"
    },
    {
      "name": "Pranab Kumar Das"
    },
    {
      "name": "Jack Deslippe"
    },
    {
      "name": "Mauro Del Ben"
    },
    {
      "name": "Felipe H. da Jornada"
    },
    {
      "name": "Yuming Shi"
    },
    {
      "name": "Johannes Voss"
    },
    {
      "name": "Zhenglu Li"
    },
    {
      "name": "Piero Altoe"
    },
    {
      "name": "Kamal Choudhary"
    },
    {
      "name": "Ruth Pachter"
    },
    {
      "name": "Steven G. Louie"
    },
    {
      "name": "Marvin L. Cohen"
    },
    {
      "name": "Timur Bazhirov"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6t8kbyfvr8fw0.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.42108",
  "fulltext_url": null,
  "id": "6t8kbyfvr8fw0",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.42108",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2610.42108",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-30",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/6t8kbyfvr8fw0.ris",
  "sources": [
    {
      "first_seen": "2026-11-02T12:21:15Z",
      "native_id": "2610.42108",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.42108"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Quantum 3xplorer: AI-Native Engine for Next-Generation Quantum Materials Modeling",
  "title_text": "Quantum 3xplorer: AI-Native Engine for Next-Generation Quantum Materials Modeling",
  "type": "preprint",
  "updated_at": "2026-11-04T15:20:51Z",
  "url": "https://research.draconitic.com/paper/6t8kbyfvr8fw0",
  "venue": "arXiv",
  "versions": []
}