Ferroelectric materials studied with linear scaling DFT

铁电材料在信息技术的各个领域都非常重要，需要新的结构和性能来推动进步。在这一领域，对复杂结构的详细原子学理解将具有巨大的价值。我们将应用和发展线性标度DFT(密度泛函理论)来实现对具有数万或数十万个原子的结构的第一性原理精度的计算，从而为复杂的纳米结构铁电系统的性质提供新的见解。

Ferroelectric materials are of great importance in various areas of information technology, and novel structures and properties are needed to enable advances. In this field, a detailed atomistic understanding of complex structures such as domain walls and graded compositions would be of enormous value. We will apply and develop linear scaling DFT (density functional theory) to enable calculations of first principles accuracy on structures with tens or hundreds of thousands of atoms, giving new insight into the properties of complex nano-structured ferroelectric systems.