APS -APS March Meeting 2017 - Event - Gutzwiller quantum molecular dynamics simulations of Anderson impurity model

Jun Liu; Kipton Barros; Joel Kress; Cristian Batista; Gabriel Kotliar; Gia-Wei Chern

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APS -APS March Meeting 2017 - Event - Gutzwiller quantum molecular dynamics simulations of Anderson impurity model

机译：APS -APS 2017年3月会议-活动-Anderson杂质模型的Gutzwiller量子分子动力学模拟

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Molecular dynamics (MD) simulations are crucial to modern computational physics, chemistry, and materials science. We present a formulation of tight-binding quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. In contrast to the conventional mean-field treatment of the intra-atomic Coulomb repulsion, the Gutzwiller approach captures the crucial correlation effects such as electron localization transition. We perform Gutzwiller quantum MD simulations on the Anderson impurity model and investigate how strong electron correlation affects the structural and dynamical properties of the atoms.

机译：分子动力学（MD）模拟对于现代计算物理，化学和材料科学至关重要。我们提出了一种紧密结合的量子分子动力学公式，其中包括通过Gutzwiller方法产生的电子相关效应。与原子内库仑排斥的常规平均场处理相反，古兹维勒方法捕获了关键的相关效应，例如电子定位跃迁。我们在安德森杂质模型上执行Gutzwiller量子MD模拟，并研究强电子相关性如何影响原子的结构和动力学性质。

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《Bulletin of the American Physical Society》 |2017年第4期|共页
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Jun Liu; Kipton Barros; Joel Kress; Cristian Batista; Gabriel Kotliar; Gia-Wei Chern;
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APS -APS March Meeting 2017 - Event - Gutzwiller quantum molecular dynamics simulations of Anderson impurity model

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