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首页> 外文会议>NATO Advanced Study Institute on Metal-Ligand Interactions: Molecular, Nano-, Micro-, and Macro-Systems in Complex Environments; 20020901-20020912; Cetraro; IT >DFT-IET METHOD FOR QUANTUM-CLASSICAL SYSTEMS: TREATMENT OF SOLVATED QUASIPARTICLES
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DFT-IET METHOD FOR QUANTUM-CLASSICAL SYSTEMS: TREATMENT OF SOLVATED QUASIPARTICLES

机译：量子经典系统的DFT-IET方法：固溶拟微粒的处理

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摘要

The density functional theory of excess quantum particles in a classical polar liquid is presented. Starting from the grand partition function, we have developed a microscopic model and derived the free-energy functional of the mixed quantum-classical system in which the quantum particles are treated within the Kohn-Sham formalism, while the solvent via the integral equations theory. The case of our approach concerns with the free-energy functional corresponding to the mean spherical approximation and the extended point dipole model. We have calculated different properties for a single solvatecl electron, singlet bipolaron formation and positronium (electron-positron pair), and their variations caused by changes in temperature, density, and polarity of the solvent. The obtained results are in agreement with available experimental data and simulations.
机译：提出了经典极性液体中过量量子粒子的密度泛函理论。从大分配函数开始，我们建立了微观模型，并通过积分方程理论推导了混合量子-经典系统的自由能功能，该系统在Kohn-Sham形式主义中处理了量子粒子，而溶剂则通过积分方程理论进行了处理。我们的方法涉及与平均球形近似和扩展点偶极子模型相对应的自由能函数。我们已计算出单个溶剂化物电子，单线态双极化子形成和正电子（电子-正电子对）的不同性质，以及它们因温度，密度和溶剂极性变化而引起的变化。获得的结果与可用的实验数据和模拟一致。

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