81 citations · 113 across the 28 of their papers we have counts for
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Precise Determination of Electric Dipole Polarizabilities of Sr Clock States Using Linear-Response and Equation-of-Motion Relativistic Coupled-Cluster Methods
Somesh Chamoli, Sudipta Chakraborty, B. K. Sahoo +3
We present accurate values of the electric dipole polarizabilities () of the ground and excited states of Sr using four-component relativistic coupled-cluster (RCC) theory withi…
Low-Cost Third-order Algebraic Diagrammatic Construction Method for Excited States Using Tensor Hypercontraction and State-Specific Frozen Natural Orbitals
Amrita Manna, Sudipta Chakraborty, Alexander B. Trofimov +2
We have developed a reduced-cost framework for excited-state calculations by combining the state-specific frozen natural orbital (SS-FNO) approach with the third-order algebraic di…
Core-excited and shape-type resonances in the micro-solvated Uracil: A CASSCF study
Sneha Arora, Achintya Kumar Dutta
Electronic resonances play an important role in electron attachment-induced processes in biomolecules, and their properties can be significantly influenced by the local molecular e…
Do Water Molecules Always Stabilize Resonances? Microhydration Effects on Thymine Shape Resonances
Sujan Mandal, Jishnu Narayanan S J, Ankita Gogoi +3
We investigate microhydration effects on the three low-lying π* shape resonances of thymine using the Resonance via Padé approach in combination with the DLPNO-EA-EOM-CCSD method.…
Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra
Somesh Chamoli, Sudipta Chakraborty, Xubo Wang +1
We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excita…
Electron Attachment Induced Shape Resonances in AT Base Pairs
Sneha Arora, Jishnu Narayanan SJ, Achintya Kumar Dutta
In this work, we investigated the influence of base pairing and π-π stacking interactions on electron attachment induced shape resonances in the adenine-thymine (AT) base pair. Res…
Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
Sudipta Chakraborty, Muskan Begom, Xubo Wang +1
We present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabil…
A reduced-cost two-component relativistic equation-of-motion coupled cluster method for the double electron attachment problem
Sujan Mandal, Tamoghna Mukhopadhyay, Achintya Kumar Dutta
We present a computationally efficient relativistic formulation of the equation-of-motion coupled-cluster (EOM-CC) method for the double electron attachment (DEA) problem. In this…
A Perturbative Super-CI Approach for orbital optimization in Two-Component relativistic CASSCF
Yang Guo, Achintya Kumar Dutta
In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) meth…
The Effect of Base-Pairing on the Shape Resonances of Nucleobases
Jishnu Narayanan S J, Divya Tripathi, Idan Haritan +3
In this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven π* resonances we identified in the guanine-cyt…
Role of Native and Zwitterionic Glycine in Electron Attachment to DNA: From Dipole-Bound to Solvent-Bound Doorway States
Ankita Gogoi, Jishnu Narayanan S J, Sujan Mandal +1
Electron attachment to DNA is strongly influenced by its molecular environment, yet the role of amino acids under physiologically relevant conditions remains poorly understood. Her…