699 citations · 767 across the 15 of their papers we have counts for
16 papers
How Accurately Can We Describe Spin Crossover?
Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind +3
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accura…
Prediction of Runtime Parameters of Parallel Chemistry Applications via Active and Generative Learning
Tanzila Tabassum, Omer Subasi, Ajay Panyala +5
In this work, we develop two main Machine Learning based approaches to predict the runtime parameters of highly scalable parallel chemistry computations.These approaches employ act…
Quantum Information Harvesting with the Parallel Quantum Flow Algorithm
Nicholas P. Bauman, Ajay Panyala, Chenxu Liu +3
The Quantum Flow (QFlow) algorithm provides a resource-efficient framework for describing correlated many-body systems on hybrid quantum-classical architectures. By enabling parall…
Guiding Application Users via Estimation of Computational Resources for Massively Parallel Chemistry Computations
Tanzila Tabassum, Omer Subasi, Ajay Panyala +6
In this work, we develop machine learning (ML) based strategies to predict resources (costs) required for massively parallel chemistry computations, such as coupled-cluster methods…
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
Nicholas Bauman, Ajay Panyala, Libor Veis +7
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational…
Coupled Cluster Downfolding Theory in Simulations of Chemical Systems on Quantum Hardware
Nicholas P. Bauman, Muqing Zheng, Chenxu Liu +5
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusio…
Quantum Electrodynamics Coupled-Cluster Theory: Exploring Photon-Induced Electron Correlations
Himadri Pathak, Nicholas P. Bauman, Ajay Panyala +1
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes,…
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…
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…
A Parallel Approximation Algorithm for Maximizing Submodular -Matching
S M Ferdous, Alex Pothen, Arif Khan +2
We design new serial and parallel approximation algorithms for computing a maximum weight -matching in an edge-weighted graph with a submodular objective function. This problem…
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…