POWRE - The Magnetization Catastrophe

该项目的目的是开发和实施一种新的计算方法，用于确定材料的最低能量磁结构。目前用于确定磁基态的方法是低效的，需要对一系列试验自旋排列（铁磁、反铁磁等）进行计算。并随后选择具有最低能量的状态。正在研究的方法预计将获得一个单一的，非磁性结构的计算，使用自旋极化的密度泛函微扰理论的扩展的磁性基态。该方法基于现有的在密度泛函框架内确定材料结构基态的技术。初步分析工作表明了可行性。一个主要的目标是自旋极化扩展密度泛函微扰理论的发展，这将使磁性材料的响应函数的第一性原理研究。这是根据研究和教育领域女性专业机会（POWRE）方案提供的研究增强补助金。材料理论研究项目将有助于材料科学知识的基础水平适用于各种材料;新的方法和计算机代码预计将广泛适用于各种材料的研究问题。该项目由材料研究部和MPS OMA（多学科活动办公室）共同支持。***

The aim of this project is the development and implementation of a new computational method for determining the lowest energy magnetic configurations of materials. Current methods for determining magnetic ground states are inefficient, requiring calculations for a range of trial spin arrangements (ferromagnetic, antiferromagnetic, etc.) and subsequent selection of the state with the lowest energy. The method under study is expected to obtain the magnetic ground state from calculations for a single, non-magnetic structure, using a spin-polarized extension of density functional perturbation theory. The approach is based on existing techniques for determining the structural ground states of materials within the density functional framework. Preliminary analytical work has indicated feasibility. A primary goal is the development of a spin-polarized extension to density functional perturbation theory, which will enable first-principles study of the response functions of magnetic materials. %%% This is a research enhancement grant made under the Professional Opportunities for Women in Research and Education (POWRE) program. The materials theory research project will contribute materials science knowledge at a fundamental level applicable to a variety of materials; new methodology and computer code is expected to be broadly applicable to a variety of materials research issues. The project is co-supported by the Division of Materials Research, and the MPS OMA(Office of Multidisciplinary Activities). ***