215 citations · 1.1k across the 27 of their papers we have counts for
27 papers
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,…
Capturing many-body correlation effects with quantum and classical computing
Karol Kowalski, Nicholas P. Bauman, Guang Hao Low +3
Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities.…
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…
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…
Full spectrum optical constant interface to the Materials Project
J. J. Kas, F. D. Vila, C. D. Pemmaraju +4
Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulatio…
Advanced calculations of x-ray spectroscopies with FEFF10 and Corvus
J. J. Kas, F. D. Vila, J. J. Rehr +2
The real-space Green's function code FEFF has been extensively developed and used for calculations of x-ray and related spectra, including x-ray absorption (XAS), x-ray emission (X…