99 citations · 155 across the 3 of their papers we have counts for
4 papers
Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theory
Anish Chakraborty, Pradipta Kumar Samanta, Rahul Maitra
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism o…
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response
Pradipta Kumar Samanta, Nick S. Blunt, George H. Booth
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allo…
Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + HO HO + OH
Thanja Lamberts, Pradipta Kumar Samanta, Andreas Köhn +1
The final step of the water formation network on interstellar grain surfaces starting from the H + O route is the reaction between H and HO. This reaction is known to h…