127 citations · 354 across the 6 of their papers we have counts for
6 papers
The Fermionic Quantum Emulator
Nicholas C. Rubin, Klaas Gunst, Alec White +5
The fermionic quantum emulator (FQE) is a collection of protocols for emulating quantum dynamics of fermions efficiently taking advantage of common symmetries present in chemical,…
Tailored Coupled Cluster Theory in Varying Correlation Regimes
Maximilian Mörchen, Leon Freitag, Markus Reiher
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wa…
Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method
Leon Freitag, Yingjin Ma, Alberto Baiardi +2
We present an approximate scheme for analytical gradients and nonadiabatic couplings for calculating state-average density matrix renormalization group self-consistent-field wavefu…
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
Tamara Husch, Leon Freitag, Markus Reiher
Despite the importance of ligand dissociation energies for computational chemistry, obtaining accurate ab initio reference data is difficult and density-functional methods of uncer…
Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
Andrew J. Atkins, Francesco Talotta, Leon Freitag +2
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on t…
Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group
Leon Freitag, Stefan Knecht, Celestino Angeli +1
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Chole…