Finite-temperature materials modeling from the quantum nuclei to the hot elec...

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale that are complementary to the macroscopic observables that can be...原子模拟（Atomistic simulations）可揭示原子尺度下的结构-性能关联，这类关联与可获取的宏观可观测量形成互补……