81 citations · 113 across the 28 of their papers we have counts for
32 papers
Precise Determination of Electric Dipole Polarizabilities of Sr Clock States Using Linear-Response and Equation-of-Motion Relativistic Coupled-Cluster Methods
Somesh Chamoli, Sudipta Chakraborty, B. K. Sahoo +3
We present accurate values of the electric dipole polarizabilities () of the ground and excited states of Sr using four-component relativistic coupled-cluster (RCC) theory withi…
Low-Cost Third-order Algebraic Diagrammatic Construction Method for Excited States Using Tensor Hypercontraction and State-Specific Frozen Natural Orbitals
Amrita Manna, Sudipta Chakraborty, Alexander B. Trofimov +2
We have developed a reduced-cost framework for excited-state calculations by combining the state-specific frozen natural orbital (SS-FNO) approach with the third-order algebraic di…
Core-excited and shape-type resonances in the micro-solvated Uracil: A CASSCF study
Sneha Arora, Achintya Kumar Dutta
Electronic resonances play an important role in electron attachment-induced processes in biomolecules, and their properties can be significantly influenced by the local molecular e…
Do Water Molecules Always Stabilize Resonances? Microhydration Effects on Thymine Shape Resonances
Sujan Mandal, Jishnu Narayanan S J, Ankita Gogoi +3
We investigate microhydration effects on the three low-lying π* shape resonances of thymine using the Resonance via Padé approach in combination with the DLPNO-EA-EOM-CCSD method.…
Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra
Somesh Chamoli, Sudipta Chakraborty, Xubo Wang +1
We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excita…
Electron Attachment Induced Shape Resonances in AT Base Pairs
Sneha Arora, Jishnu Narayanan SJ, Achintya Kumar Dutta
In this work, we investigated the influence of base pairing and π-π stacking interactions on electron attachment induced shape resonances in the adenine-thymine (AT) base pair. Res…
Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
Sudipta Chakraborty, Muskan Begom, Xubo Wang +1
We present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabil…
A reduced-cost two-component relativistic equation-of-motion coupled cluster method for the double electron attachment problem
Sujan Mandal, Tamoghna Mukhopadhyay, Achintya Kumar Dutta
We present a computationally efficient relativistic formulation of the equation-of-motion coupled-cluster (EOM-CC) method for the double electron attachment (DEA) problem. In this…
A Perturbative Super-CI Approach for orbital optimization in Two-Component relativistic CASSCF
Yang Guo, Achintya Kumar Dutta
In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) meth…
The Effect of Base-Pairing on the Shape Resonances of Nucleobases
Jishnu Narayanan S J, Divya Tripathi, Idan Haritan +3
In this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven π* resonances we identified in the guanine-cyt…
Role of Native and Zwitterionic Glycine in Electron Attachment to DNA: From Dipole-Bound to Solvent-Bound Doorway States
Ankita Gogoi, Jishnu Narayanan S J, Sujan Mandal +1
Electron attachment to DNA is strongly influenced by its molecular environment, yet the role of amino acids under physiologically relevant conditions remains poorly understood. Her…
A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem
Sudipta Chakraborty, Kamal Majee, Achintya Kumar Dutta
We present an efficient relativistic implementation of algebraic diagrammatic construction (ADC) theory up to third order for the treatment of electronic ionization potentials (IP)…
A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problem
Tamoghna Mukhopadhyay, Kamal Majee, Achintya Kumar Dutta
We have developed a reduced-cost non-Dyson third-order algebraic diagrammatic construction theory for the electron-attachment problem based on state-specific frozen natural orbital…
A perturbative triples correction to relativistic Quadratic Unitary Coupled Cluster Method: Theory, Implementation and Benchmarking
Kamal Majee, Ján Šimunek, Jozef Noga +1
We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon…
Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
E. H. Prinsen, A. Borschevsky, S. Hoekstra +5
We present high-precision ab initio calculations of the static and dynamic polarizability of the barium monohydroxide (BaOH) molecule, using relativistic coupled-cluster th…
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…
The Effect of Aqueous Medium on Nucleobase Shape Resonances: Insights from Microsolvation
Jishnu Narayanan, Divya Tripathi, Idan Haritan +1
We have studied the effect of microhydration on the shape resonances of uracil nucleobase. The resonance parameters were determined using the resonance via Padé approach along with…
A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark
Sujan Mandal, Achintya Kumar Dutta
We present a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach for calculating double ionization potentials (DIPs). By employing the exact two-componen…
A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
Amrita Manna, Achintya Kumar Dutta
We present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enabl…
Effect of Protein Environment on the Shape Resonances of RNA Nucleobases: Insights From a Model System
Sneha Arora, Jishnu Narayanan S J, Idan Haritan +2
In this work, the effect of amino acid environment on the nucleobase-centered anion radical shape resonances is investigated by employing uracil as a model system for pyrimidine ba…
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…
A low-cost four-component relativistic coupled cluster linear response theory based on perturbation sensitive natural spinors
Sudipta Chakraborty, Amrita Manna, T. Daniel Crawford +1
We present an efficient implementation of four-component linear response coupled cluster singles and doubles (4c-LRCCSD) theory that enables accurate and computationally efficient…
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…