4 papers
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Multistate Density Functional Theory for Local and Charge-Transfer Tripdoublet States from Triplet-Free Radical Interactions
Chenyu Liu, Yang Xu, Peng Bao +2
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet…
Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition Method
Jiawei Peng, Deping Hu, Hong Liu +3
Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation…
Diabatic States,Couplings and Potential Energy Surfaces through the Block Localized Excitation Method
Peng Bao, Qiang Shi, Jiali Gao
We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is cap…