Correlating the antisymmetrized geminal power wave function
نویسندگان
چکیده
منابع مشابه
Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz.
Diradical molecules are essential species involved in many organic and inorganic chemical reactions. The computational study of their electronic structure is often challenging, because a reliable description of the correlation, and in particular of the static one, requires multireference techniques. The Jastrow correlated antisymmetrized geminal power (JAGP) is a compact and efficient wave func...
متن کاملThe geminal basis in explicitly correlated wave functions
In 1985 Kutzelnigg showed that a large percentage of the electron correlation energy for helium can be recovered using a single explicitly correlated basis function, chosen to fit the cusp at the correlation hole. In particular the simple wave functionW 1⁄4 ð1þ 2 r12ÞU returned more than 80% of the correlation energy. In this paper we return to Kutzelnigg’s simple ansatz and remove the conventi...
متن کاملQuantum correlating power of local quantum channels
We define quantum-correlating power (QCP) of a local quantum channel acting on the left part of a bipartite quantum system as the maximum amount of left quantum correlation that can be created by this channel. We prove that for any local channel, the optimal input state, which corresponds to the maximum quantum correlation in the output state, must be a classical-classical state. Further, the s...
متن کاملAntisymmetrized molecular dynamics of wave packets with stochastic incorporation of the Vlasov equation.
On the basis of the antisymmetrized molecular dynamics (AMD) of wave packets for the quantum system, a novel model (called AMD-V) is constructed by the stochastic incorporation of the diffusion and the deformation of wave packets which is calculated by Vlasov equation without any restriction on the one-body distribution. In other words, the stochastic branching process in molecular dynamics is ...
متن کاملanalysis of power in the network society
اندیشمندان و صاحب نظران علوم اجتماعی بر این باورند که مرحله تازه ای در تاریخ جوامع بشری اغاز شده است. ویژگیهای این جامعه نو را می توان پدیده هایی از جمله اقتصاد اطلاعاتی جهانی ، هندسه متغیر شبکه ای، فرهنگ مجاز واقعی ، توسعه حیرت انگیز فناوری های دیجیتال، خدمات پیوسته و نیز فشردگی زمان و مکان برشمرد. از سوی دیگر قدرت به عنوان موضوع اصلی علم سیاست جایگاه مهمی در روابط انسانی دارد، قدرت و بازتولید...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0021144