Zobrazeno 1 - 10
of 214
pro vyhledávání: '"Dutta, Achintya Kumar"'
An efficient third-order algebraic diagrammatic construction (ADC) theory has been implemented to calculate ionisation potential, electron attachment and excitation energy (IP/EA/EE-ADC(3)) in a four-component relativistic framework. We have used pol
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
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 have investigated the impact of microsolvation on the shape resonance states of nucleobases, taking cytosine as a case study. To characterize the resonance position and decay width of the metastable states, we employed the newly developed DLPNO-ba
Externí odkaz:
http://arxiv.org/abs/2305.00012
We have analyzed the low-energy electron attachment to wobble base pairs using the equation motion coupled cluster method and extended basis sets. A doorway mechanism exists for the attachment of the additional electron to the base pairs, where the i
Externí odkaz:
http://arxiv.org/abs/2210.07965
Autor:
Verma, Pooja, Dutta, Achintya Kumar
We have studied the effect of amino acids on electron attachment properties of DNA nucleobases, taking cytosine as a model system. The equation of motion coupled cluster theory with an extended basis set has been used to simulate the electron-attache
Externí odkaz:
http://arxiv.org/abs/2209.04865
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