47 citations · 344 across the 19 of their papers we have counts for
9 papers · 1 filter
Effect of Charge and Solvation Shell on Non-Radiative Decay Processes in s-Block Cationic Metal Ion Water Clusters
Ravi Kumar, Aryya Ghosh, Nayana Vaval
A molecular cluster's inner valence ionized state undergoes autoionization, which is nonlocal by nature. In a molecular system, when the inner valence's ionization potential (IP) i…
Decay Processes in Cationic Alkali Metals in Microsolvated Clusters: A Complex Absorbing Potential Based Equation-of-Motion Coupled Cluster Investigation
Ravi Kumar, Aryya Ghosh, Nayana Vaval
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study…
Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states
Himadri Pathak, Sudip Sasmal, Kaushik Talukdar +3
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)]…
Relativistic coupled-cluster study of BaF in search of violation
Kaushik Talukdar, Malaya K. Nayak, Nayana Vaval +1
BaF is one of the potential candidates for the experimental search of the electric dipole moment of the electron (eEDM). The NL-eEDM collaboration is building a new experimental se…
Role of electron-correlation in the -odd effects of CdH: A relativistic coupled-cluster investigation
Kaushik Talukdar, Malaya K. Nayak, Nayana Vaval +1
We investigate the parity () and time-reversal () symmetry violating effects in the CdH molecule and perform the relativistic coupled-cluster calculation…
Relativistic extended coupled cluster method for magnetic hyperfine structure constant
Sudip Sasmal, Himadri Pathak, Malaya K. Nayak +2
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules…
Implementation of Z-vector method in the relativistic coupled cluster framework to calculate first order energy derivatives: Application to SrF molecule
Sudip Sasmal, Himadri Pathak, Malaya K. Nayak +2
The molecular dipole moment and magnetic hyperfine structure constant demand an accurate wavefunction far from the nucleus and in near nuclear region, respectively. We, therefore,…
Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules
Himadri Pathak, Sudip Sasmal, Malaya K. Nayak +2
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ioniza…
Electron Attachment to DNA and RNA Nucleobases: An EOMCC Investigation
Chintya Kumar Dutta, Turbasu Sengupta, Nayana Vaval +1
We report a benchmark theoretical investigation of both adiabatic and vertical electron affinities of five DNA and RNA nucleobases: adenine, guanine, cytosine, thymine and uracil u…