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- Beijing National Laboratory for Molecular SciencesCN8 papers
- Peking UniversityCN6 papers
- Chinese Academy of SciencesCN4 papers
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- Amgen (United States)US1 paper
- Anthony J. Leggett Institute for Condensed Matter Theory1 paper
- Beijing Normal UniversityCN1 paper
- California Institute of TechnologyUS1 paper
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- Delft University of TechnologyNL1 paper
- Diagnostics for the Real World (United States)US1 paper
10 papers
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Exact generator and its high order expansions in the time-convolutionless generalized master equation: Applications to the spin-boson model and exictation energy transfer
Yanying Liu, Yaming Yan, Meng Xu +2
The time-convolutionless (TCL) quantum master equation provides a powerful tool to simulate reduced dynamics of a quantum system coupled to a bath. The key quantity in the TCL mast…
Raman Spectra and Strain Effects in Bismuth Oxychalcogenides
Ting Cheng, Congwei Tan, Shuqing Zhang +3
A new type of two-dimensional layered semiconductor with weak electrostatic but not van der Waals interlayer interactions, Bi2O2Se, has been recently synthesized, which shown excel…
Anisotropic carrier mobility of distorted Dirac cones: theory and application
Ting Cheng, Haifeng Lang, Zhenzhu Li +2
We have theoretically investigated the intrinsic carrier mobility in semimetals with distorted Dirac cones under both longitudinal and transverse acoustic phonon scattering. An ana…
Weak antilocalization and electron-electron interaction in coupled multiple-channel transport in a BiSe thin film
Yumei Jing, Shaoyun Huang, Kai Zhang +5
Electron transport properties of a topological insulator BiSe thin film are studied in Hall-bar geometry. The film with a thickness of 10 nm is grown by van der Waals epita…
Theory of proton coupled electron transfer reactions: Assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model
Renhui Zheng, Yuanyuan Jing, Liping Chen +1
By employing an analytically solvable model including the Duschinsky rotation effect, we investigated the applicability of the commonly used Born-Oppenheimer (BO) approximation for…