论文标题
简化炼金术手性固定晶格的逆材料设计问题
Simplifying inverse material design problems for fixed lattices with alchemical chirality
论文作者
论文摘要
大规模的蛮力计算活动依赖于从头开始的苛刻计算，通常会在化学复合空间中搜索新颖的材料，这是所有可能的元素稳定组合和形成重要的结构配置的巨大虚拟集。在这里，我们证明了由炼金术扰动的抗对称性产生的4维手性，剖析了空间和定义近似等级，从而有效地降低了其正式维度，并使我们能够分解其组合量表。由此产生的独特的“炼金术”对映体必须共享完全相同的电子能，直至三阶 - 与各自的共价键拓扑无关，并对化学键施加相关的约束。炼金术的手性加深了我们对化学复合空间的理解，并可以为具有固定晶格的任何材料而没有经验主义的新趋势建立新趋势。我们证明了三种此类情况的功效：i）用于估计化学键的电子能量贡献的新公式； ii）分析BN掺杂苯的扰动电子密度； iii）在超过2,000萘和4亿Picene衍生物中，BN掺杂的稳定性估计值排名稳定性估计。
Massive brute-force compute campaigns relying on demanding ab initio calculations routinely search for novel materials in chemical compound space, the vast virtual set of all conceivable stable combinations of elements and structural configurations which form matter. Here we demonstrate that 4-dimensional chirality, arising from anti-symmetry of alchemical perturbations, dissects that space and defines approximate ranks which effectively reduce its formal dimensionality, and enable us to break down its combinatorial scaling. The resulting distinct `alchemical' enantiomers must share the exact same electronic energy up to third order -- independent of respective covalent bond topology, and imposing relevant constraints on chemical bonding. Alchemical chirality deepens our understanding of chemical compound space and enables the `on-the-fly' establishment of new trends without empiricism for any materials with fixed lattices. We demonstrate its efficacy for three such cases: i) new formulas for estimating electronic energy contributions to chemical bonding; ii) analysis of the perturbed electron density of BN doped benzene; and iii) ranking stability estimates for BN doping in over 2,000 naphthalene and over 400 million picene derivatives.
