17 citations · 31 across the 7 of their papers we have counts for
3 papers · 1 filter
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…
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…