Energies and forces for materials with strong correlations

具有强相关性的材料的能量和力

• 批准号: 175389505
• 负责人: Professor Dr. Peter E. Blöchl
• 金额: --
• 依托单位: Institut für Theoretische Physik
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/175389505?language=en
• 关键词: Energies; forces; materials; strong; correlations

The problem of the electronic and atomic structure of correlated materials will be addressed in a two fold-way. For the investigation of spectral properties, a flexible interface between the projector augmented wave method and dynamical mean-field theory will be developed that allows to couple to a variety of impurity solvers. This interface will be used to address the electronic properties for a fixed atomic structure. The optimization of the atomic structure will be addressed using a wave-function based approach, which is based on the same assumptions (neglect of nonlocal correlations) as dynamical mean-field theory. The many-particle wave function is integrated into a density-functional environment using a density-matrix functional approach. The variational formulation shall also allow to study the ab-initio molecular dynamics for correlated materials.

相关材料的电子和原子结构问题将以两种方式解决。为了研究光谱特性，将开发投影增强波方法和动态平均场理论之间的灵活接口，允许与各种杂质求解器耦合。该接口将用于解决固定原子结构的电子特性。原子结构的优化将使用基于波函数的方法来解决，该方法基于与动态平均场理论相同的假设（忽略非局域相关性）。使用密度矩阵泛函方法将多粒子波函数集成到密度泛函环境中。变分公式还应允许研究相关材料的从头算分子动力学。