Výsledky vyhledávání - "Torsha, Moitra"

New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering

Autor: Anna Kristina Schnack-Petersen, Torsha Moitra, Sarai Dery Folkestad, Sonia Coriani

Publikováno v: The Journal of Physical Chemistry A. 127:1775-1793

We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled cluster singles and doubles (CCSD) and second-order approximate coupled cluster singles and doubl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33f49d71d5d886604816c21cadfe0673
https://doi.org/10.1021/acs.jpca.2c08181

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Photophysics of uracil: an explicit time-dependent generating function-based method combining both nonadiabatic and spin–orbit coupling effects

Autor: Pijush Karak, Torsha Moitra, Kenneth Ruud, Swapan Chakrabarti

Publikováno v: Physical Chemistry Chemical Physics. 25:8209-8219

An explicit time dependent generating function based study reveals that uracil follows the S3 → S2 → S1 → T1 pathway for ultrafast nonradiative decay.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::30b86e1a2a1ebcf4f43bec923398a37e
https://doi.org/10.1039/d2cp05955j

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Triplet Harvesting in Single-bond Connected Donor-acceptor Dyad: A Universal Mechanism

Autor: Pijush Karak, Torsha Moitra, Ambar Banerjee, Kenneth Ruud, Swapan Chakrabarti

Here, we present a heuristic mechanism for efficient intersystem crossing (ISC) between singlet and triplet states with low spin-orbit coupling (SOC) in molecules having donor-acceptor (D-A) moieties separated by a sigma bond. We show that SOC betwee

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::66c602cc074b61527e4807468ab2e67d
https://doi.org/10.26434/chemrxiv-2023-z34m0

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Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy

Autor: Torsha Moitra, Lukas Konecny, Marius Kadek, Angel Rubio, Michal Repisky

Publikováno v: The Journal of Physical Chemistry Letters

First principles theoretical modeling of out-of-equilibrium processes observed in attosecond pump–probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, especially for heavy elements and/or core

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1ff21b1b8b2f24eb54817a7f2c5638d
https://hdl.handle.net/21.11116/0000-000C-9675-721.11116/0000-000B-9E37-621.11116/0000-000C-A2BD-8

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Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Autor: Henrik Koch, Piero Decleva, Alexander Paul, Sonia Coriani, Torsha Moitra

Publikováno v: Moitra, T, Paul, A C, Decleva, P, Koch, H & Coriani, S 2022, ' Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum ', Physical Chemistry Chemical Physics, vol. 24, 8329-8343 . https://doi.org/10.1039/D1CP04695K

The computation of Dyson orbitals and corresponding ionization energies has been implemented within the equation of motion coupled cluster singles, doubles and perturbative triples (EOM-CC3) method. Coupled to an accurate description of the electroni

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::232cf94abb38d6082ac8dd041e44aca5
https://orbit.dtu.dk/en/publications/596312fb-a4e8-4723-97d1-159c0415c799

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Capturing Correlation Effects on Photoionization Dynamics

Autor: Piero Decleva, Sonia Coriani, Torsha Moitra

Publikováno v: Moitra, T, Coriani, S & Decleva, P 2021, ' Capturing Correlation Effects on Photoionization Dynamics ', Journal of Chemical Theory and Computation, vol. 17, no. 8, pp. 5064-5079 . https://doi.org/10.1021/acs.jctc.1c00303

A highly correlated combination of the equation-of-motion coupled cluster (EOM-CC) Dyson orbital and the multicentric B-spline time-dependent density functional theory (TDDFT)-based approach is proposed and implemented within the single-channel appro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67ff35fbe358776f768ae6824e39e330
https://pubmed.ncbi.nlm.nih.gov/34254803

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Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation of motion coupled cluster theory

Autor: Andreas Sæther Skeidsvoll, Alice Balbi, Henrik Koch, Alexander Paul, Sonia Coriani, Torsha Moitra

Publikováno v: Skeidsvoll, A S, Moitra, T, Balbi, A, Paul, A C, Coriani, S & Koch, H 2022, ' Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory ', Physical Review A, vol. 105, no. 2, 023103 . https://doi.org/10.1103/PhysRevA.105.023103

A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field processes in small

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af125ecf56e44772ab690f0f6eadaf44

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Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations

Autor: Torsha Moitra, Sonia Coriani, D. Madsen, Ove Christiansen

Publikováno v: Moitra, T, Madsen, D, Christiansen, O & Coriani, S 2020, ' Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations ', The Journal of Chemical Physics, vol. 153, no. 23, 234111 . https://doi.org/10.1063/5.0030202
Moitra, T, Madsen, D, Christiansen, O & Coriani, S 2020, ' Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations ', Journal of Chemical Physics, vol. 153, no. 23, 234111 . https://doi.org/10.1063/5.0030202

Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy surfaces

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad52fd03038e9c0d385e72c09d6b14d3
http://arxiv.org/abs/2009.09400

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Accurate Description of Photoionization Dynamical Parameters

Autor: Henrik Koch, Sonia Coriani, Aurora Ponzi, Torsha Moitra, Piero Decleva

Publikováno v: The Journal of Physical Chemistry Letters
Moitra, T, Ponzi, A, Koch, H, Coriani, S & Decleva, P 2020, ' Accurate Description of Photoionization Dynamical Parameters ', The Journal of Physical Chemistry Letters, vol. 11, no. 13, pp. 5330-5337 . https://doi.org/10.1021/acs.jpclett.0c01337

Calculation of dynamical parameters for photoionization requires an accurate description of the initial and final states of the system, as well as of the outgoing electron. We show that using a linear combination of atomic orbitals B-spline density f

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28a18de40f24f53c6062ca82ff49ecef
https://pubmed.ncbi.nlm.nih.gov/32501713

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