Analytic energy derivatives in relativistic quantum chemistry

L Cheng, S Stopkowicz, J Gauss - International Journal of …, 2014 - Wiley Online Library
In this review, we discuss the current status of analytic derivative theory in relativistic
quantum chemistry. A brief overview of the basic theory for the available relativistic quantum …

Relativistic Coupled-Cluster Theory of Atomic Parity Nonconservation: Application to

BK Sahoo, R Chaudhuri, BP Das, D Mukherjee - Physical review letters, 2006 - APS
We report the result of our ab initio calculation of the 6 s 2 S 1/2→ 5 d 2 D 3/2 parity
nonconserving electric dipole transition amplitude in Ba+ 137 based on relativistic coupled …

Magnetic dipole hyperfine interactions in and the accuracies of the neutral weak interaction matrix elements

BK Sahoo, G Gopakumar, RK Chaudhuri, BP Das… - Physical Review A, 2003 - APS
The relativistic coupled-cluster method is applied to calculate the magnetic dipole hyperfine
constant “A” of the 6 s 1/2, 6 p 1/2, 6 p 3/2, and 5 d 3/2 states of singly ionized barium. After …

Ab initio determination of the lifetime of the 62P3/2 state for 207Pb+ by relativistic many-body theory

BK Sahoo, S Majumder, RK Chaudhuri… - Journal of Physics B …, 2004 - iopscience.iop.org
Relativistic coupled-cluster theory has been employed to calculate the lifetime of the 6 2 P
3/2 state of singly ionized lead (207 Pb) and compared with the corresponding values …

Electric dipole and quadrupole transition amplitudes for using the relativistic coupled-cluster method

G Gopakumar, H Merlitz, RK Chaudhuri, BP Das… - Physical Review A, 2002 - APS
We present our calculations of the electric dipole and quadrupole matrix elements for
transitions between low-lying bound states of Ba+ that are relevant for parity …

Triple excitations in the relativistic coupled-cluster formalism and calculation of Na properties

SG Porsev, A Derevianko - Physical Review A—Atomic, Molecular, and Optical …, 2006 - APS
A practical high-accuracy relativistic method of atomic structure calculations for univalent
atoms is presented. The method is rooted in the coupled-cluster formalism and includes …

Electric dipole polarizability of alkaline-earth-metal atoms from perturbed relativistic coupled-cluster theory with triples

S Chattopadhyay, BK Mani, D Angom - Physical Review A, 2014 - APS
The perturbed relativistic coupled-cluster (PRCC) theory is applied to calculate the electric
dipole polarizabilities of alkaline-earth-metal atoms. The Dirac-Coulomb-Breit atomic …

Perturbed coupled-cluster theory to calculate dipole polarizabilities of closed-shell systems: Application to Ar, Kr, Xe, and Rn

S Chattopadhyay, BK Mani, D Angom - Physical Review A—Atomic, Molecular …, 2012 - APS
We use perturbed relativistic coupled-cluster (PRCC) theory to calculate the electric dipole
polarizability of the noble-gas atoms Ar, Kr, Xe, and Rn. We also provide a detailed …

Theoretical studies of the parity-nonconserving transition amplitude in and associated properties

BK Sahoo, BP Das, RK Chaudhuri, D Mukherjee - Physical Review A—Atomic …, 2007 - APS
It is widely believed that the standard model of particle physics is just an intermediate step in
understanding the properties of the elementary physics in nature and the interactions …

Enhanced role of electron correlation in the hyperfine interactions in states in alkaline-earth-metal ions

BK Sahoo, C Sur, T Beier, BP Das, RK Chaudhuri… - Physical Review A …, 2007 - APS
The low-lying n (= 3, 4, 5) d D 5∕ 2 2 states of alkaline-earth-metal ions are of vital
importance in a number of different physical applications. The hyperfine structure constants …