Quasi-diabatic States from Active Space Decomposition.
Quasi-diabatic States from Active Space Decomposition.
复制标题
活性空间分解的准非绝热态。
DOI：
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发表时间：
2014
影响因子：
5.5
通讯作者：
T. Shiozaki
中科院分区：
文献类型：
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作者：
Shane M. Parker;T. Shiozaki
我们提出了从头计算理论和有效的算法计算模型的激发态动力学的准非绝热表示。该方法是基于最近开发的多组态电子结构的方法，称为活性空间分解方法（ASD），其中准非绝热的基础状态构建的物理碎片状态。提出了一种有效的基于树的算法来计算和重用ASD模型中出现的中间张量。报告了并行可扩展性和墙壁时间来证明我们程序的效率。应用于电子，空穴和三重态能量转移的分子二聚体，展示了它的通用性。
We present ab initio theory and efficient algorithms for computing model Hamiltonians of excited-state dynamics in the quasi-diabatic representation. The method is based on a recently developed multiconfiguration electronic structure method, called the active space decomposition method (ASD), in which quasi-diabatic basis states are constructed from physical fragment states. An efficient tree-based algorithm is presented for computing and reusing intermediate tensors appearing in the ASD model. Parallel scalability and wall times are reported to attest the efficiency of our program. Applications to electron, hole, and triplet energy transfers in molecular dimers are presented, demonstrating its versatility.
影响因子：
4.4
作者：
Kubas, Adam;Hoffmann, Felix;Blumberger, Jochen
通讯作者：
Blumberger, Jochen