66 citations · 126 across the 7 of their papers we have counts for
7 papers
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…
Quantum simulation of molecular response properties
Ashutosh Kumar, Ayush Asthana, Vibin Abraham +6
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic cor…
Challenges in the use of quantum computing hardware-efficient Ansatze in electronic structure theory
Ruhee D'Cunha, T. Daniel Crawford, Mario Motta +1
Advances in quantum computation for electronic structure, and particularly heuristic quantum algorithms, create an ongoing need to characterize the performance and limitations of t…
Applications of a perturbation-aware local correlation method to coupled cluster linear response properties
Ruhee D'Cunha, T. Daniel Crawford
We have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In part…
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…
Diagrammatic Coupled Cluster Monte Carlo
Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford +1
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected terms within the truncated Baker--Campbell--Hausdorff expansion of the similarity…
High-Accuracy Quartic Force Field Calculations for the Spectroscopic Constants and Vibrational Frequencies of 1 ^1A' l-C3H-: A Possible Link to Lines Observed in the Horsehead Nebula PDR
Ryan C. Fortenberry, Xinchuan Huang, T. Daniel Crawford +1
It has been shown that rotational lines observed in the Horsehead nebula PDR are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative ca…