366 citations · 808 across the 28 of their papers we have counts for
17 papers · 1 filter
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…
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…
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…
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…
A Reduced Cost Four-Component Relativistic Unitary Coupled Cluster Method for Molecules
Kamal Majee, Tamoghna Mukhopadhyay, Malaya K. Nayak +1
We present a four-component relativistic unitary coupled cluster method for molecules. We have used commutator-based non-perturbative approximation using the ''Bernoulli expansion'…
Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
Tamoghna Mukhopadhyay, Sudipta Chakraborty, Somesh Chamoli +2
We have developed an efficient scheme for the calculation of transition properties within the four-component relativistic equation-of-motion coupled-cluster (EOM-CC) method using t…
A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, Implementation and Benchmark
Kshitijkumar Surjuse, Somesh Chamoli, Malaya K. Nayak +1
We present the theory and the implementation of a low-cost four-component relativistic equation of motion coupled cluster method for ionized states based on frozen natural spinors.…
A lower scaling four-component relativistic coupled cluster method based on natural spinors
Somesh Chamoli, Kshitijkumar Surjuse, Malaya K. Nayak +1
We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinor…
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)]…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
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…
Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework
Sudip Sasmal, Kaushik Talukdar, Malaya K. Nayak +2
The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of…
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…