2born (2born) wrote,

Ну вот и до квантовой алхимии докатились :)))

Прямо как в "Понедельнике" у Стругацких:)))

Arbitrarily Precise Quantum Alchemy: https://arxiv.org/abs/2109.11238
Guido Falk von Rudorff
Doping compounds can be considered a perturbation to the nuclear charges in a molecular Hamiltonian. Expansions of this perturbation in a Taylor series, i.e. quantum alchemy, has been used in literature to assess millions of derivative compounds at once rather than enumerating them in costly quantum chemistry calculations. So far, it was unclear whether this series even converges for small molecules, whether it can be used for geometry relaxation and how strong this perturbation may be to still obtain convergent numbers. This work provides numerical evidence that this expansion converges and recovers the self-consistent energy of Hartree-Fock calculations. The convergence radius of this expansion is quantified for dimer examples and systematically evaluated for different basis sets, allowing for estimates of the chemical space that can be covered by perturbing one reference calculation alone. Besides electronic energy, convergence is shown for density matrix elements, molecular orbital energies, and density profiles, even for large changes in electronic structure, e.g. transforming He3 into H6. Subsequently, mixed alchemical and spatial derivatives are used to relax H2 from the electronic structure of He alone, highlighting a path to spatially relaxed quantum alchemy. Finally, the underlying code (APHF) which allows for arbitrary precision evaluation of restricted Hartree-Fock energies and arbitrary-order derivatives is made available to support future method development.
Tags: matlab, разгребая arXiv'ы, юмор

  • Как я не стал обладателем раритета

    Говорят, сегодня день рождения Винни-Пуха (узнал об этом от уважаемого френда kavery), и вот какая история мне в связи с этим…

  • Быстрозяма:)

    2021-10-14-zim_reduced.jpg © qedqed.iMGSRC.RU 2021-10-14-zim_corr0.jpg © qedqed.iMGSRC.RU 2021-10-14-zim_detail.png ©…

  • Зарянка

    В понедельник зарегистрировал на том самом месте, где за два дня до этого отловил завирушку:)) К сожалению, в самой выигрышной позиции, когда вся…

  • Post a new comment


    default userpic

    Your reply will be screened

    Your IP address will be recorded 

    When you submit the form an invisible reCAPTCHA check will be performed.
    You must follow the Privacy Policy and Google Terms of use.