Geometric potential of the exact electron factorization: Meaning, significance, and application

نویسندگان

چکیده

The theoretical and computational description of materials properties is a task utmost scientific technological importance. A first-principles electron-electron interactions poses an immense challenge that usually approached by converting the many-electron problem to effective one-electron problem. There are different ways obtain exact theory for system. An emergent method electron factorization (EEF) -- one branches approach many-body systems. In EEF, Schr\"odinger equation electron, in environment all other electrons, formulated. influence reflected potential ${v}^{\mathrm{H}}$, which represents energy environment, ${v}^{\mathrm{G}}$, has geometrical meaning. this paper, we focus on ${v}^{\mathrm{G}}$ study its detail. We investigate geometric origin as metric measuring change exemplify how translation scaling state explain shape homo- heteronuclear diatomic model Based close connection between EEF density functional theory, also use provide alternative interpretation Pauli orbital-free theory.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

on the comparison of keyword and semantic-context methods of learning new vocabulary meaning

the rationale behind the present study is that particular learning strategies produce more effective results when applied together. the present study tried to investigate the efficiency of the semantic-context strategy alone with a technique called, keyword method. to clarify the point, the current study seeked to find answer to the following question: are the keyword and semantic-context metho...

15 صفحه اول

Exact factorization of the time-dependent electron-nuclear wave function.

We present an exact decomposition of the complete wave function for a system of nuclei and electrons evolving in a time-dependent external potential. We derive formally exact equations for the nuclear and electronic wave functions that lead to rigorous definitions of a time-dependent potential energy surface (TDPES) and a time-dependent geometric phase. For the H(2)(+) molecular ion exposed to ...

متن کامل

Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction.

It was recently shown [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can be exactly factorized into an electronic wavefunction and a nuclear wavefunction. The concepts of an exact time-dependent potential energy surface (TDPES) and exact time-dep...

متن کامل

extraction and characterization of allium irancum plant extract and its application in the green synthesis of silver nano particles and oxidation of thiocarbony1 compounds

سنتز سبز نانوذرات فلزی (nps) درسالهای اخیر توجه بسیارزیادی را به خود جلب کرده است. زیرا این پروتوکل کم هزینه وسازگار با محیط زیست از روش های استاندارد سنتز. در این پایان نامه ما گزارش میکنیم یک روش ساده و سازگار با محیط زیست برای سنتز نانوذرات نقره با استفاده از محلول آبی عصاره گیاه allium iranicum به عنوان یک عامل کاهش دهنده ی طبیعی. نانو ذرات نقره مشخص شد با استفاده از تکنیک های uv-visible، x...

ذخیره 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: Physical review research

سال: 2023

ISSN: ['2643-1564']

DOI: https://doi.org/10.1103/physrevresearch.5.013016