145 citations · 224 across the 10 of their papers we have counts for
10 papers
Real-Time Time-Dependent Density Functional Theory for Pump-Probe Spectroscopies
Torsha Moitra
The last decade has witnessed a rapid advancement in laser technology, enabling the direct monitoring and control of electronic motion on its natural attosecond to sub-femtosecond…
Evidence of orbital mixing upon ionization via Cooper minimum photoelectron dynamics in epichlorohydrin. Experiment and Theory
L. Schio, M. Alagia, T. Moitra +18
A peculiar electron correlation effect, leading to orbital rotation upon ionization, theoretically predicted long ago, was never experimentally characterized. The effect is expecte…
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
Michal Repisky, Stanislav Komorovsky, Lukas Konecny +9
Since its inception, the ReSpect program has been evolving to provide powerful tools for simulating spectroscopic processes and exploring emerging research areas, all while incorpo…
Light-Induced Persistent Electronic Chirality in Achiral Molecules Probed with Time-Resolved Electronic Circular Dichroism Spectroscopy
Torsha Moitra, Lukas Konecny, Marius Kadek +3
Chiral systems exhibit unique properties traditionally linked to their asymmetric spatial arrangement. Recently, multiple laser pulses were shown to induce purely electronic chiral…
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
Torsha Moitra, Lukas Konecny, Marius Kadek +2
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics rem…
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering
Anna Kristina Schnack-Petersen, Torsha Moitra, Sarai Dery Folkestad +1
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…
Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation of motion coupled cluster theory
Andreas S. Skeidsvoll, Torsha Moitra, Alice Balbi +3
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…
Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations
Torsha Moitra, Diana Madsen, Ove Christiansen +1
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 cal…
eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods
Sarai D. Folkestad, Eirik F. Kjønstad, Rolf H. Myhre +14
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground…