Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Mukhopadhyay, Tamoghna"'
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-Coulomb (DC) Hamiltonian for the calculation of ionization potentials (IP
Externí odkaz:
http://arxiv.org/abs/2405.08085
We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms and molecul
Externí odkaz:
http://arxiv.org/abs/2404.05869
We present a four-component relativistic unitary coupled cluster method for molecules. We have used commutator-based non-perturbative approximation using the ''Bernoulli expansion'' to derive an approximation to the relativistic unitary coupled clust
Externí odkaz:
http://arxiv.org/abs/2401.04794
Autor:
Mukhopadhyay, Tamoghna, Chakraborty, Sudipta, Chamoli, Somesh, Nayak, Malaya K., Dutta, Achintya Kumar
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 the expectation value approach. The calculation of transition propertie
Externí odkaz:
http://arxiv.org/abs/2308.09162
Publikováno v:
Journal of Chemical Physics; 8/7/2024, Vol. 161 Issue 5, p1-10, 10p
Autor:
Majee, Kamal, Chakraborty, Sudipta, Mukhopadhyay, Tamoghna, Nayak, Malaya K., Dutta, Achintya Kumar
Publikováno v:
Journal of Chemical Physics; 7/21/2024, Vol. 161 Issue 3, p1-16, 16p
Publikováno v:
Journal of Chemical Physics; 8/28/2023, Vol. 159 Issue 8, p1-11, 11p
Publikováno v:
Journal of Chemical Physics; 1/7/2022, Vol. 156 Issue 1, p1-14, 14p
Autor:
Singha PK; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India., Mukhopadhyay T; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India., Tarif E; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India., Ali F; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India., Datta A; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Aug 07; Vol. 161 (5).