366 citations · 808 across the 28 of their papers we have counts for
29 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…
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…
Calculations of P and T -odd interaction constants of alkaline-earth monofluorides using KRCI method
Renu Bala, H. S. Nataraj, Malaya K. Nayak
We have reported the results of ab initio calculations of parity- and time- reversal -odd interaction constants for the ground state of alkaline-earth monofluorides. The Kramers-re…
Enhanced -violating nuclear magnetic quadrupole moment effects in laser-coolable molecules
Malika Denis, Yongliang Hao, Ephraim Eliav +4
Nuclear magnetic quadrupole moments (MQMs), like intrinsic electric dipole moments of elementary particles, violate both parity and time-reversal symmetry and therefore probe physi…
Ab initio calculations of permanent dipole moments and dipole polarizabilities of alkaline-earth monofluorides
Renu Bala, H. S. Nataraj, Malaya K. Nayak
The ground-state permanent dipole moments (PDMs) and molecular dipole polarizabilities (DPs) of open-shell alkaline-earth monofluorides, and atomic DPs of alkaline-earth- and fluor…
Relativistic coupled-cluster investigation of parity (P) and time-reversal (T) symmetry violations in HgF
Kaushik Talukdar, Malaya K. Nayak, Nayana Vaval +1
We employ the -vector method in the four-component relativistic coupled-cluster framework to calculate the parity () and time-reversal () symmetry…
Electron-nucleus scalar-pseudoscalar interaction in PbF: Z-vector study in the relativistic coupled-cluster framework
Sudip Sasmal, Kaushik Talukdar, Malaya K. Nayak +2
The scalar-pseudoscalar interaction constant of PbF in its ground state electronic configuration is calculated using the Z-vector method in the relativistic coupled-cluster framewo…
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 equation-of-motion coupled-cluster method using open-shell reference wavefunction
Himadri Pathak, Sudip Sasmal, Malaya K. Nayak +2
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single-…
Relativistic coupled-cluster study of RaF as a candidate for parity and time reversal violating interaction
Sudip Sasmal, Himadri Pathak, Malaya K. Nayak +2
We have employed both Z-vector method and the expectation value approach in the relativistic coupled-cluster framework to calculate the scalar-pseudoscalar (S-PS) P, T -odd interac…
TaN, a molecular system for probing -violating hadron physics
Timo Fleig, Malaya K. Nayak, Mikhail Kozlov
All-electron configuration interaction theory in the framework of the Dirac-Coulomb Hamiltonian has been applied to the TaN molecule, a promising candidate in the search for Beyond…
Search for parity and time reversal violating effects in HgH: Relativistic coupled-cluster study
Sudip Sasmal, Himadri Pathak, Malaya K. Nayak +2
The high effective electric field () experienced by the unpaired electron in an atom or a molecule is one of the key ingredients in the success of electron electric…
Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework
Sudip Sasmal, Himadri Pathak, Malaya K. Nayak +2
The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to…