金属氘化物晶体中电子屏蔽效应的量子力学从头算模拟
Quantum mechanical ab-initio simulation of the electron screening effect in metal deuteride crystals
摘要：
在先前的实验中，在金属环境中的d+d反应的电子屏蔽能量已被确定为提高了一个数量级相比，气态氘靶的情况下。迄今为止，描述平均材料性质的分析模型还不能解释实验结果。因此，第一次努力已经进行了模拟的动力学反应的氘核在金属晶格的从头算Hartree-Fock计算的总静电力之间的晶格和连续接近的氘核通过路径积分。计算已经进行了Li和Ta，清楚地显示了迁移的电子从主机金属的氘原子。然而，为了避免在模型中进行更多必要的简化，需要使用大规模并行超级计算机。
英文摘要：
In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab-initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required.
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