81 citations · 113 across the 28 of their papers we have counts for
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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…