208 citations · 1.4k across the 34 of their papers we have counts for
36 papers · 1 filter
Strong coupling to circularly polarized photons: towards field-induced enantioselectivity
Rosario R. Riso, Enrico Ronca, Henrik Koch
The development of new methodologies for the selective synthesis of individual enantiomers is still one of the major challenges in synthetic chemistry. Many biomolecules, and there…
Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling
Sara Angelico, Tor S. Haugland, Enrico Ronca +1
Chemical and photochemical reactivity, as well as supramolecular organization and several other molecular properties, can be modified by strong interactions between light and matte…
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…
Understanding the polaritonic ground state in cavity quantum electrodynamics
Tor S. Haugland, John P. Philbin, Tushar K. Ghosh +3
Molecular polaritons arise when molecules interact so strongly with light that they become entangled with each other. This light-matter hybridization alters the chemical and physic…
Coupled cluster simulation of impulsive stimulated X-ray Raman scattering
Alice Balbi, Andreas S. Skeidsvoll, Henrik Koch
Time-dependent equation-of-motion coupled cluster (TD-EOM-CC) is used to simulate impulsive stimulated x-ray Raman scattering (ISXRS) of ultrashort laser pulses by neon, carbon mon…
Polaritonic response theory for exact and approximate wave functions
Matteo Castagnola, Rosario R. Riso, Alberto Barlini +2
Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges and opportunities in chemistry, physics, and engineering. A systematic review of polar…
Effective single mode methodology for strongly coupled multimode molecular-plasmon nanosystems
Marco Romanelli, Rosario R. Riso, Tor S. Haugland +3
Strong coupling between molecules and quantized fields has emerged as an effective methodology to engineer molecular properties. New hybrid states are formed when molecules interac…
Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model
Eirik F. Kjønstad, Henrik Koch
We present an efficient implementation of analytical non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. The derivative coupling elements…
Comparing real-time coupled cluster methods through simulation of collective Rabi oscillations
Andreas S. Skeidsvoll, Henrik Koch
The time-dependent equation-of-motion coupled cluster (TD-EOM-CC) and time-dependent coupled cluster (TDCC) methods are compared by simulating Rabi oscillations for different numbe…
Entanglement Coupled Cluster Theory: Exact Spin-Adaptation
Sarai Dery Folkestad, Bendik Støa Sannes, Henrik Koch
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; t…
Linear Response Properties of Solvated Systems: A Computational Study
Linda Goletto, Sara Gómez, Josefine H. Andersen +2
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantu…
Molecular van der Waals fluids in cavity quantum electrodynamics
John P. Philbin, Tor S. Haugland, Tushar K. Ghosh +4
Intermolecular van der Waals interactions are central to chemical and physical phenomena ranging from biomolecule binding to soft-matter phase transitions. However, there are curre…
Strong coupling in chiral cavities: nonperturbative framework for enantiomer discrimination
Rosario R. Riso, Laura Grazioli, Enrico Ronca +2
The development of efficient techniques to distinguish mirror images of chiral molecules (enantiomers) is very important in both chemistry and physics. Enantiomers share most molec…
On the characteristic features of ionization in QED environments
Rosario R. Riso, Tor S. Haugland, Enrico Ronca +1
The ionization of molecular systems is important in many chemical processes such as electron transfer and hot electron injection. Strong coupling between molecules and quantized fi…
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…
Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals
Anna Kristina Schnack-Petersen, Henrik Koch, Sonia Coriani +1
We present an efficient implementation of ground and excited state CCSD gradients based on Cholesky-decomposed electron repulsion integrals. Cholesky decomposition, like density-fi…
Molecular orbital theory in cavity QED environments
Rosario R. Riso, Tor S. Haugland, Enrico Ronca +1
Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity. To ease t…
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…
Strong coupling between localized surface plasmons and molecules by coupled cluster theory
Jacopo Fregoni, Tor S. Haugland, Silvio Pipolo +3
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nano-metric volumes. As a consequence, the molecules experience a remarkably strong int…
Combining Multilevel Hartree Fock and Multilevel Coupled Cluster with Molecular Mechanics: a Study of Electronic Excitations in Solutions
Linda Goletto, Tommaso Giovannini, Sarai D. Folkestad +1
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, suc…
Intermolecular interactions in optical cavities: an ab initio QED study
Tor S. Haugland, Christian Schäfer, Enrico Ronca +2
Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to influence the properties of large molecular systems. In this work, we investigate how strong…
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…
Multilevel Density Functional Theory
Gioia Marrazzini, Tommaso Giovannini, Marco Scavino +3
We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active an…
Energy-Based Molecular Orbital Localization in a Specific Spatial Region
Tommaso Giovannini, Henrik Koch
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conj…