41 citations · 231 across the 19 of their papers we have counts for
19 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,…
Integrating Subsystem Embedding Subalgebras and Coupled Cluster Green's Function: A Theoretical Foundation for Quantum Embedding in Excitation Manifold
Bo Peng, Karol Kowalski
In this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-s…
QASMTrans: A QASM based Quantum Transpiler Framework for NISQ Devices
Fei Hua, Meng Wang, Gushu Li +8
The success of a quantum algorithm hinges on the ability to orchestrate a successful application induction. Detrimental overheads in mapping general quantum circuits to physically…
Impact of high-rank excitations on accuracy of the unitary coupled cluster downfolding formalism
Karol Kowalski, Bo Peng, Nicholas P. Bauman
In this paper, we evaluate the accuracy of the Hermitian form of the downfolding procedure utilizing the double unitary coupled cluster Ansatz (DUCC) on the H6 and H8 benchmark sys…
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…
Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
Avijit Shee, Chia-Nan Yeh, Bo Peng +2
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an…
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…
TAMM: Tensor Algebra for Many-body Methods
Erdal Mutlu, Ajay Panyala, Nitin Gawande +7
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractio…
Coupled cluster Green's function-Past, Present, and Future
Bo Peng, Nicholas P. Bauman, Sahil Gulania +1
Coupled cluster Green's function (CCGF) approach has drawn much attention in recent years for targeting the molecular and material electronic structure problems from a many-body pe…
Hybrid quantum-classical approach for coupled-cluster Green's function theory
Trevor Keen, Bo Peng, Karol Kowalski +2
The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of time evolution and measurements are well know…
Variational quantum solver employing the PDS energy functional
Bo Peng, Karol Kowalski
Recently a new class of quantum algorithms that are based on the quantum computation of the connected moment expansion has been reported to find the ground and excited state energi…
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…
Quantum simulations employing connected moments expansions
Karol Kowalski, Bo Peng
Further advancement of quantum computing (QC) is contingent on enabling many-body models that avoid deep circuits and excessive use of CNOT gates. To this end, we develop a QC appr…
Real-time coupled-cluster approach for the cumulant Green's function
F. D. Vila, J. J. Rehr, J. J. Kas +2
Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant f…
Equation of motion coupled-cluster approach for intrinsic losses in x-ray spectra
John J. Rehr, Fernando D. Vila, Joshua J. Kas +3
We present an equation of motion coupled cluster approach for calculating and understanding intrinsic inelastic losses in core level x-ray absorption spectra (XAS). The method is b…
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…
Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction
Bo Peng, Roel Van Beeumen, David B. Williams-Young +2
The Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons…
Green's function coupled cluster formulations utilizing extended inner excitations
Bo Peng, Karol Kowalski
In this paper we analyze new approximations of the Green's function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner a…