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pro vyhledávání: '"Chamoli, Somesh"'
We have employed equation-of-motion coupled-cluster (EOM-CC) method in the four-component relativistic theory framework to understand roles of electron correlation effects in the $\textit{ab initio}$ estimations of electric dipole polarizabilities ($
Externí odkaz:
http://arxiv.org/abs/2312.16879
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
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 single threshold (natural spinor occupancy) can control the accurac
Externí odkaz:
http://arxiv.org/abs/2207.08627
We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinors are obtained by diagonalizing the one-body reduced density matrix fr
Externí odkaz:
http://arxiv.org/abs/2201.07752
We study the passage of proton (H$^{+}$) through different five membered aromatic ring systems by considering one dimensional motion of the proton along a line perpendicular to the plane of the ring. The potential for the motion of (H$^{+}$) from one
Externí odkaz:
http://arxiv.org/abs/2002.10317
Akademický článek
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Autor:
Chamoli, Somesh, Surjuse, Kshitijkumar, Jangid, Bhavnesh, Nayak, Malaya K., Dutta, Achintya Kumar
Publikováno v:
Journal of Chemical Physics; 5/28/2022, Vol. 156 Issue 20, p1-11, 11p
