1 citations · 1 across the 1 of their papers we have counts for
3 papers
physics.chem-ph2022★ 1 cited
Projection-based Density Matrix Renormalization Group in Density Functional Theory Embedding
Pavel Beran, Katarzyna Pernal, Fabijan Pavosevic +1
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capt…
physics.chem-ph2021
Polaritonic Unitary Coupled Cluster for Quantum Computations
Fabijan Pavošević, Johannes Flick
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, t…
physics.chem-ph2021
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…