145 citations · 225 across the 9 of their papers we have counts for
10 papers
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…
Unexpected hydrogen dissociation in thymine: predictions from a novel coupled cluster theory
Eirik F. Kjønstad, O. Jonathan Fajen, Alexander C. Paul +6
The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense debate over the past three decades. Today, it is widely believed that its ultrafast exc…
Electronic dynamics created at conical intersections and its dephasing in aqueous solution
Yi-Ping Chang, Tadas Balciunas, Zhong Yin +8
A dynamical rearrangement in the electronic structure of a molecule can be driven by different phenomena, including nuclear motion, electronic coherence or electron correlation. Re…
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical a…
Understanding X-ray absorption in liquid water: triple excitations in multilevel coupled cluster theory
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
We present the first successful application of the coupled cluster approach to simulate the X-ray absorption (XA) spectrum of liquid water. The system size limitations of standard…
Oscillator strengths in the framework of equation of motion multilevel CC3
Alexander C. Paul, Sarai D. Folkestad, Rolf H. Myhre +1
We present an efficient implementation of the equation of motion oscillator strengths for the closed-shell multilevel coupled cluster singles and doubles with perturbative triples…
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…
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine
Thomas J. A. Wolf, Alexander C. Paul, Sarai D. Folkestad +15
We present the first investigation of excited state dynamics by resonant Auger-Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an e…
A new and efficient implementation of CC3
Alexander C. Paul, Rolf H. Myhre, Henrik Koch
We present a new and efficient implementation of the closed shell coupled cluster singles and doubles with perturbative triples method (CC3) in the electronic structure program $e^…
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…