54 research outputs found

    A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry

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    We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of their solutions. All Hartree-Fock versions with different spin restrictions are systematically extracted from the general case, thus providing a unifying framework. Then, the discretization of the one-electron orbitals space is reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition of the basic underlying concepts related to the construction and selection of Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we close the review with a section in which the most relevant modern developments (specially those related to the design of linear-scaling methods) are commented and linked to the issues discussed. The whole work is intentionally introductory and rather self-contained, so that it may be useful for non experts that aim to use quantum chemical methods in interdisciplinary applications. Moreover, much material that is found scattered in the literature has been put together here to facilitate comprehension and to serve as a handy reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and subeqn package

    2022: Brenda Peynado

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    Brenda Peynado\u27s genre-bending short story collection, THE ROCK EATERS—featuring alien arrivals, angels falling from rooftops, virtual reality, and sorrows manifesting as tumorous stones—has garnered starred reviews from Publisher’s Weekly and Kirkus Reviews. Her stories have won an O. Henry Prize, a Pushcart Prize, the Chicago Tribune\u27s Nelson Algren Award, and inclusion in The Best American Science Fiction and Fantasy and appear in places like The Georgia Review,The Sun, The Southern Review, The Kenyon Review Online, The Threepenny Review, and Tor.com. She\u27s currently writing a novel about the 1965 civil war in the Dominican Republic and a girl who can tell all possible futures, and she teaches creative writing at the University of Houston.https://thekeep.eiu.edu/lionsinwinter_writers/1043/thumbnail.jp

    2022: W. Todd Kaneko

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    W. Todd Kaneko is the author of two books of poetry: This Is How the Bone Sings and The Dead Wrestler Elegies. He is co-author with Amorak Huey of the poetry chapbook Slash / Slash and Poetry: A Writers’ Guide and Anthology. His poems have appeared in Poetry, Alaskan Quarterly Review, Massachussetts Review, The Normal School, Barrelhouse, Verse Daily, Poetry Daily, the American Academy of Poets Poem-A-Day, and elsewhere. A Kundiman Fellow, he lives in Grand Rapids, Michigan where he teaches at Grand Valley State University.https://thekeep.eiu.edu/lionsinwinter_writers/1045/thumbnail.jp

    2024: Emily Maloney

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    Emily Maloney is a ceramist and the author of Cost of Living: Essays, a USA Today Best Book of 2022. Her work has been featured in the Atlantic, Virginia Quarterly Review, Best American Essays, and other publications. Her next book, Burn This House Down, is forthcoming in 2025.https://thekeep.eiu.edu/lionsinwinter_writers/1050/thumbnail.jp

    2023: Taylor Byas

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    Taylor Byas (she/her) is a Black Chicago native currently living in Cincinnati, Ohio. She is the 1st place winner of the 2020 Poetry Super Highway, the 2020 Frontier Poetry Award for New Poets Contests, and the 2021 Adrienne Rich Poetry Prize. She is the author of the chapbook Bloodwarm from Variant Lit, Shutter, from Madhouse Press, and her debut full-length, I Done Clicked My Heels Three Times, forthcoming from Soft Skull Press in August of 2023. She is also a co-editor of The Southern Poetry Anthology, Vol X: Alabama, forthcoming from Texas Review Press, and of Poemhood: Our Black Revival, a YA anthology on Black folklore from HarperCollins. She is represented by Rena Rossner of the Deborah Harris Agency.https://thekeep.eiu.edu/lionsinwinter_writers/1046/thumbnail.jp

    2023: Brian Broome

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    Brian Broome is a contributing columnist for The Washington Post. His debut memoir, Punch Me Up to the Gods, is an NYT Editor’s Pick and the winner of the 2021 Kirkus Prize for Nonfiction. In addition to The Post, his work has appeared in Poets and Writers, Medium and more. Broome has been a finalist in the Moth storytelling competition and won the grand prize in Carnegie Mellon University’s Martin Luther King Writing Awards. He also won a VANN Award from the Pittsburgh Black Media Federation for journalism in 2019. His film, Garbage, won the Audience Choice Award at the Cortada Short Film Festival and was a semi-finalist in the Portland Short Fest.https://thekeep.eiu.edu/lionsinwinter_writers/1047/thumbnail.jp

    2023: Kathe Koja

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    Kathe Koja is a writer, director and independent producer. Her immersive work combines and plays with genres, from YA to contemporary to historical to horror. Her novels - including THE CIPHER, VELOCITIES, BUDDHA BOY, TALK, and the UNDER THE POPPY trilogy–have won awards, been multiply translated, and optioned for film and performance.https://thekeep.eiu.edu/lionsinwinter_writers/1048/thumbnail.jp

    2022: Rachel Monroe

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    Rachel Monroe is the author of Savage Appetites: True Stories of Women, Crime, and Obsession, which was named a New York Times Editor\u27s Choice and a best book of the year by Esquire and the Chicago Tribune. She\u27s a contributing writer at the New Yorker and has also contributed to the Atlantic, the New York Times, Esquire, and Wired. She lives in Marfa, Texas.https://thekeep.eiu.edu/lionsinwinter_writers/1044/thumbnail.jp

    2024: Taymour Soomro

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    Taymour Soomro is a British Pakistani writer. He read law at Cambridge University and Stanford Law School and has an MA and a PhD in Creative Writing from the University of East Anglia. His writing has appeared in the New Yorker and the New York Times. He is the author of Other Names for Love, short listed for the McKitterick Prize and a Malala Book Club pick.https://thekeep.eiu.edu/lionsinwinter_writers/1049/thumbnail.jp


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