17 citations · 36 across the 12 of their papers we have counts for
12 papers
Graph Neural Network Predictions of Carbon 1s Binding Energies with Near-Experimental Accuracy
Adam E. A. Fouda, Joshua Zhou, Rodrigo Ferreira +10
Graph neural networks are promising architectures for fast, accurate and transferable predictions of core-electron binding energies, which depend on the local bond environment. Her…
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
Shreya Verma, Abhishek Mitra, Qiaohong Wang +8
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their…
Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units
Valay Agarawal, Rishu Khurana, Cong Liu +3
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for…
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
Anouar Benali, Thomas Plé, Olivier Adjoua +18
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learnin…
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Qiaohong Wang, Valay Agarawal, Matthew R. Hermes +4
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic exci…
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Valay Agarawal, Daniel King, Matthew R. Hermes +1
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wa…
A Synergistic Approach towards Optimization of Coupled Cluster Amplitudes by Exploiting Dynamical Hierarchy
Chayan Patra, Valay Agarawal, Dipanjali Halder +4
The coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the…
Digital quantum simulation of strong correlation effects with iterative quantum phase estimation over the variational quantum eigensolver algorithm: on a circle as a case study
Dipanjali Halder, Srinivasa Prasannaa V., Valay Agarawal +1
The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of bein…
Assessing the Performance of Nonlinear Regression based Machine Learning Models to Solve Coupled Cluster Theory
Valay Agarawal, Samrendra Roy, Kapil K. Shrawankar +4
The iteration dynamics of the coupled cluster equations exhibits a synergistic relationship among the cluster amplitudes. The iteration scheme may be viewed as a multivariate discr…
An Approximate Coupled Cluster Theory via Nonlinear Dynamics and Synergetics: the Adiabatic Decoupling Conditions
Valay Agarawal, Chayan Patra, Rahul Maitra
The coupled cluster iteration scheme is analysed as a multivariate discrete-time map using nonlinear dynamics and synergetics. The nonlinearly coupled set of equations to determine…
Accelerating Coupled Cluster Calculations with Nonlinear Dynamics and Shallow Machine Learning
Valay Agarawal, Samrendra Roy, Anish Chakraborty +1
The dynamics associated with the time series of the iteration scheme of coupled cluster theory has been analysed. The phase space analysis indicates the presence of a few significa…
Stability analysis of a double similarity transformed coupled cluster theory
Valay Agarawal, Anish Chakraborty, Rahul Maitra
In this paper, we have analysed the time series associated with the iterative scheme of a double similarity transformed Coupled Cluster theory. The coupled iterative scheme to solv…