699 citations · 767 across the 15 of their papers we have counts for
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Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions
Bo Peng, Himadri Pathak, Ajay Panyala +3
In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function approach [J. Chem. Phys. 2020,…
Real-time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-body Methods Infrastructure
Himadri Pathak, Ajay Panyala, Bo Peng +5
We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [J. Chem. Phys. 152, 174113 (2020)] within the Tensor…
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer
Fernando D. Vila, John J. Rehr, Himadri Pathak +5
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from c…
GFCCLib: Scalable and Efficient Coupled-Cluster Green's Function Library for Accurately Tackling Many Body Electronic Structure Problems
Bo Peng, Ajay Panyala, Karol Kowalski +1
Coupled cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Green's Function Coupled Cluster Simulation of the Near-valence Ionizations of DNA-fragments
Bo Peng, Karol Kowalski, Ajay Panyala +1
Accurate description of the ionization process in DNA is crucial to the understanding of the DNA damage under exposure to ionizing radiation, and the exploration of the potential a…