POWRE - The Magnetization Catastrophe

该项目的目的是开发和实施一种新的计算方法来确定材料的最低能量磁结构。目前确定磁基态的方法效率很低，需要计算一系列的试验自旋排列（铁磁、反铁磁等），然后选择能量最低的状态。所研究的方法有望利用密度泛函微扰理论的自旋极化扩展，从单个非磁性结构的计算中获得磁性基态。该方法是基于现有的技术来确定密度功能框架内材料的结构基态。初步的分析工作表明了可行性。主要目标是发展自旋极化对密度泛函微扰理论的扩展，这将使磁性材料的响应函数的第一性原理研究成为可能。这是在研究和教育领域妇女专业机会（POWRE）计划下提供的一项研究加强补助金。材料理论研究项目将提供适用于各种材料的基础材料科学知识；新的方法和计算机代码有望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). ***