5 papers
Relativistic unitary coupled cluster method for ground-state molecular properties
Kamal Majee, Somesh Chamoli, Malaya K. Nayak +1
We propose a relativistic unitary coupled cluster (UCC) expectation value approach for computing first-order properties of heavy-element systems. Both perturbative (UCC3) and non-p…
Reduced-cost Relativistic Equation-of-Motion Coupled Cluster Method based on Frozen Natural Spinors: A State-Specific Approach
Tamoghna Mukhopadhyay, Mrinal Thapa, Somesh Chamoli +4
We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method…
A Reduced Cost Two-component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential
Somesh Chamoli, Malaya K. Nayak, Achintya Kumar Dutta
We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic…
Frozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster method
Somesh Chamoli, Xubo Wang, Chaoqun Zhang +2
We present an efficient and cost-effective implementation for the exact two-component atomic mean field (X2CAMF) based coupled cluster (CC) method, which integrates frozen natural…
A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment and excitation problems
Sudipta Chakraborty, Tamoghna Mukhopadhyay, Malaya K. Nayak +1
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Cou…