Electron-Pair Densities with Time-Dependent Quantum Monte Carlo

I. Christov
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引用次数: 4

Abstract

We use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb potential is used to modify the repulsion between the same spin electrons in physical space in order to comply with Pauli's exclusion principle. By calculating the electron-pair density for orthohelium, we found that the shape of the exchange hole can be controlled uniquely by a simple screening parameter. For parahelium the interelectronic distance, hence the Coulomb hole, results from the combined action of the Coulomb repulsion and the nonlocal quantum correlations. In this way, a robust and self-interaction-free approach is presented to find both the ground state and the time evolution of nonrelativistic quantum systems.
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时变量子蒙特卡罗的电子对密度
我们用一组德布罗意-玻姆轨迹来描述氦原子中电子之间由于交换和库仑相互作用而产生的量子相关效应。为了符合泡利不相容原理,利用库仑势的短程筛选来修正物理空间中相同自旋电子之间的斥力。通过计算正交氦的电子对密度,我们发现交换空穴的形状可以通过一个简单的筛选参数来控制。对于准氦,电子间距离,即库仑空穴,是库仑斥力和非局域量子相关共同作用的结果。通过这种方法,提出了一种鲁棒的、无自相互作用的方法来求解非相对论性量子系统的基态和时间演化。
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Multi-electron atoms Interaction of one-electron atoms with radiation One-electron atoms Molecules: general features Electronic structure of molecules
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