9 citations · 10 across the 4 of their papers we have counts for
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Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole--2-Particle Excitations and Three-Body Clusters
Tamoghna Mukhopadhyay, Madhubani Mukherjee, Karthik Gururangan +2
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4-2) excitations on top of the CC with singles, doubles, a…
Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters
Karthik Gururangan, Achintya Kumar Dutta, Piotr Piecuch
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4-2) correlations and triply excited cl…
A Doorway mechanism for Electron Attachment Induced DNA Strand Break
Jishnu Narayanan S J, Divya Tripathi, Achintya Kumar Dutta
We report a new doorway mechanism for the dissociative electron attachment to genetic materials. The dipole-bound state of the nucleotide anion acts as the doorway for electron cap…
An Efficient Fock Space Multi-reference Coupled Cluster Method based on Natural Orbitals: Theory, Implementation, and Benchmark
Soumi Haldar, Achintya Kumar Dutta
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital signi…
Electron attachment to Cytosine: The Role of Water
Pooja Verma, Debashree Ghosh, Achintya Kumar Dutta
We present an EOM-CCSD based QM/MM study on the electron attachment process to cytosine, solvated in water. The microhydration studies cannot capture the effect of bulk water envir…
A Core-Valence Separated Similarity Transformed EOM-CCSD Method for Core-excitation Spectra
Santosh Ranga, Achintya Kumar Dutta
We present the theory and implementation of a core-valence separated similarity transformed EOM-CCSD (STEOM-CCSD) method for K-edge core excitation spectra. The method can select a…