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Nuclear Quantum Effects on the Structural Properties of Solids

机译:核量子效应对固体结构性质的影响

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摘要

A method to take into the account the effect of quantization of vibrations on the structural and dynamical properties of solids is presented. It is based on mapping a suitable subspace of the vibrational manifold and solving the Schrodinger equation in it. A number of increasingly accurate approximations is described, and results for different models and for ab initio potentials are presented. In particular, we focus on quantum nuclear effects on the lattice constant and interatomic distances for a simple anharmonic monoatomic chain and for hydrogen-bonded systems. We analyze the influence of Brillouin zone sampling.
机译:提出了一种考虑振动量化对固体结构和动力学性质影响的方法。它基于映射振动流形的合适子空间并在其中求解Schrodinger方程。描述了许多越来越精确的近似值,并给出了不同模型和从头算势的结果。尤其是,我们将重点放在对简单非谐单原子链和氢键系统的晶格常数和原子间距离的量子核效应上。我们分析了布里渊区采样的影响。

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