4 papers
PyCC: A Reference Quantum Chemistry Python Package for Education, Validation, and Rapid Prototyping
T. Daniel Crawford, Benjamin G. Peyton, Zhe Wang +6
PyCC is a Python-based quantum chemistry package that emphasizes coupled cluster and related methods. Developed over the last five years, PyCC's purpose is to provide a clear refer…
Chemical Interpretation of Time-Dependent Coupled-Cluster Theory
Aparna Krishnan, Håkon Emil Kristiansen, Benjamin G. Peyton +2
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient abs…
Reduced Scaling Real-Time Coupled Cluster Theory
Benjamin G. Peyton, Zhe Wang, T. Daniel Crawford
Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, str…
Accelerating Real-Time Coupled Cluster Methods with Single-Precision Arithmetic and Adaptive Numerical Integration
Zhe Wang, Benjamin G. Peyton, T. Daniel Crawford
We explore the framework of a real-time coupled cluster method with a focus on improving its computational efficiency. Propagation of the wave function via the time-dependent Schrö…