Development and Applications of Condensed Matter Quantum Chemistry

加州大学洛杉矶分校的艾米丽卡特是由理论和计算化学程序和材料理论程序的支持，继续探索旨在发展系统的第一原理改进的方法，密度泛函理论（DFT）的能量，结构和力的预测在凝聚态的局部区域，使现象的调查，如局部多体激发态金属的第一原理技术。 具体的项目目标是：（1）将当前技术扩展到多参考单和双激发构型相互作用（MRSDCI）嵌入理论，以便可以定量地研究涉及多个共价键的同时断裂/形成的表面反应，（2）在嵌入理论内实现缩减标度局部伪光谱MRSDCI，以便可以检查中等大小的分子-表面反应，（3）在嵌入理论中实现力，以便可以执行结构优化和动力学，（4）继续方法基准的各个方面，（5）将该方法应用于DFT已被证明失败的基态吸附物表面系统，（6）并将该方法应用于涉及多个激发态的多体物理问题。发展精确的技术，用于第一原理预测凝聚态物质的能量，力和结构仍然是一个具有实际意义的具有挑战性的研究目标。 这种计算机模拟方法的应用可以带来一些见解，鼓励当前技术向更环保的工业过程、更有效的能源和更先进材料的生产转变。

Emily Carter of UCLA is supported by the Theoretical and Computational Chemistry Program and the Materials Theory Program to continue exploring methodologies that aim to develop systematic first principles improvements to density functional theory (DFT) predictions of energetics, structure, and forces in a local region of condensed matter, enabling the investigation of phenomena such as local many-body excited states on metals by first principles techniques. The specific project goals are: (1) to extend the current technique to multi-reference single and double excitation configuration interaction (MRSDCI) embedding theory, in order that surface reactions involving simultaneous breaking/forming of multiple covalent bonds can be studied quantitatively, (2) to implement reduced scaling local pseudo-spectral MRSDCI within the embedding theory so that medium-sized molecule-surface reactions can be examined, (3) to implement forces in the embedding theory so that structure optimization and dynamics can be performed, (4) to continue various aspects of method benchmarking, (5) to apply the method to ground state adsorbate-surface systems where DFT has been shown to fail, (6) and to apply the method to many-body physics problems involving multiple excited states. The development of accurate techniques for the first principles prediction of condensed matter energetics, forces, and structure remains a challenging research goal with practical implications. Applications of such computer simulation methods can lead to insights that encourage changes in current technologies to more environmentally friendly industrial processes, more efficient sources of energy, and the production of more advanced materials.