Calculation and analysis of electronic structure. See research statement for details.

电子结构的计算与分析。

• 批准号: 1940951
• 金额: --
• 依托单位: University of Bristol
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1940951
• 关键词: Calculation; analysis; electronic; structure.; See

Compton profiles give unparalleled insight into the ground state interacting many body wave function. A many particle system is completely described by its many-particle density matrix. For the kinetic and external potential energies, as well as for all other one-particle properties, the reduced one-particle density matrix (1-RDM) is, in fact, sufficient. In order to treat strong correlations in a fully ab-initio manner, reduced density matrix functional theory (RDMFT) has recently been extended to fully non-collinear spins and to periodic solids. A new XC functional capable of treating extended solids and small finite systems equally well has also been designed by the Gross Group in Halle. We have recently incorporated electron momentum density calculation into the ELK code and this project, in conjunction with the Halle group, is to develop the ability to compute RDMFT electron momentum densities and Compton profiles. It should be emphasised that the Kohn-Sham orbitals of density functional theory are chosen to reproduce the ground state density in real space, not in momentum space. In RDMFT, the natural orbitals and occupation numbers (coming from the diagonalisation of the reduced density matrix) should give the correct density in momentum space, too. By measuring high quality Compton profiles in both a magnetic insulator and a correlated paramagnetic metal, it will then be possibly to both benchmark the RDMFT and develop a magnetic functional for RDMFT

康普顿轮廓提供了无与伦比的洞察基态相互作用的许多体波函数。多粒子系统完全由其多粒子密度矩阵描述。对于动能和外部势能，以及所有其他单粒子性质，约化的单粒子密度矩阵（1-RDM）实际上是足够的。为了在一个完全从头算的方式处理强相关性，约化密度矩阵泛函理论（RDMFT）最近已扩展到完全非共线自旋和周期性固体。一个新的XC功能，能够处理扩展固体和小型有限系统同样好，也已设计的格罗斯集团在哈雷。我们最近将电子动量密度计算纳入ELK代码和这个项目，与哈雷集团，是发展计算RDMFT电子动量密度和康普顿配置文件的能力。应该强调的是，选择密度泛函理论的Kohn-Sham轨道是为了再现真实的空间中的基态密度，而不是动量空间。在RDMFT中，自然轨道和占据数（来自约化密度矩阵的对角化）也应该给出动量空间中的正确密度。通过测量磁性绝缘体和相关顺磁金属中的高质量康普顿轮廓，将有可能对RDMFT进行基准测试并开发RDMFT的磁性泛函