[
    {
        "id": "authors:c7jvk-5zh07",
        "collection": "authors",
        "collection_id": "c7jvk-5zh07",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20220119-234000224",
        "type": "monograph",
        "title": "Systematic electronic structure in the cuprate parent state from quantum many-body simulations",
        "author": [
            {
                "family_name": "Cui",
                "given_name": "Zhi-Hao",
                "orcid": "0000-0002-7389-4063",
                "clpid": "Cui-Zhi-Hao"
            },
            {
                "family_name": "Zhai",
                "given_name": "Huanchen",
                "orcid": "0000-0003-0086-0388",
                "clpid": "Zhai-Huanchen"
            },
            {
                "family_name": "Zhang",
                "given_name": "Xing",
                "orcid": "0000-0002-1892-1380",
                "clpid": "Zhang-Xing"
            },
            {
                "family_name": "Chan",
                "given_name": "Garnet Kin-Lic",
                "orcid": "0000-0001-8009-6038",
                "clpid": "Chan-Garnet-K-L"
            }
        ],
        "abstract": "The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective low-energy models, and apply it to gain a detailed microscopic understanding across a family of cuprate superconducting materials in their parent undoped states. We uncover microscopic trends in the electron correlations and reveal the link between the material composition and magnetic energy scales via a many-body picture of excitation processes involving the buffer layers. Our work illustrates a path towards the quantitative and reliable understanding of more complex states of correlated materials at the ab initio many-body level.",
        "doi": "10.48550/arXiv.2112.09735",
        "publisher": "arXiv",
        "publication_date": "2021-12-17"
    },
    {
        "id": "authors:45095-rr926",
        "collection": "authors",
        "collection_id": "45095-rr926",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20211214-190039452",
        "type": "monograph",
        "title": "Quantum harmonic free energies for biomolecules and nanomaterials",
        "author": [
            {
                "family_name": "White",
                "given_name": "Alec F.",
                "orcid": "0000-0002-9743-1469",
                "clpid": "White-Alec-F"
            },
            {
                "family_name": "Li",
                "given_name": "Chenghan",
                "clpid": "Li-Chenghan"
            },
            {
                "family_name": "Zhang",
                "given_name": "Xing",
                "orcid": "0000-0002-1892-1380",
                "clpid": "Zhang-Xing"
            },
            {
                "family_name": "Chan",
                "given_name": "Garnet Kin-Lic",
                "orcid": "0000-0001-8009-6038",
                "clpid": "Chan-Garnet-K-L"
            }
        ],
        "abstract": "Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the thermodynamics of molecular systems of unprecedented size, with modest cost. Using this approach, we compute the vibrational thermodynamics of a series of diamond nanocrystals, and show that the error per atom decreases with system size in the limit of large systems. We further show that we can obtain the vibrational contributions to the binding free energies of prototypical protein-ligand complexes where the exact computation is too expensive to be practical. Our work raises the possibility of routine quantum mechanical estimates of thermodynamic quantities in complex systems.",
        "doi": "10.48550/arXiv.2111.12200",
        "publisher": "arXiv",
        "publication_date": "2021-11-23"
    }
]