13 citations · 33 across the 7 of their papers we have counts for
7 papers
Trotter Error and Orbital Transformations in Quantum Phase Estimation
Marvin Kronenberger, Mihael Erakovic, Markus Reiher
Quantum computation with Trotter product formulae is straightforward and requires little overhead in terms of logical qubits. The choice of the orbital basis significantly affects…
How to use quantum computers for biomolecular free energies
Jakob Günther, Thomas Weymuth, Moritz Bensberg +18
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide ran…
QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
Kalman Szenes, Nina Glaser, Mihael Erakovic +6
QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix reno…
phase2: Full-State Vector Simulation of Quantum Time Evolution at Scale
Marek Miller, Jakob Günther, Freek Witteveen +5
Classical simulation of quantum computers is essential for designing and benchmarking quantum algorithms. Here we present phase2, a full-state-vector simulator optimised for sequen…
High ground state overlap via quantum embedding methods
Mihael Erakovic, Freek Witteveen, Dylan Harley +7
Quantum computers can accurately compute ground state energies using phase estimation, but this requires a guiding state that has significant overlap with the true ground state. Fo…
Vibrational tunneling spectra of molecules with asymmetric wells: a combined vibrational configuration interaction and instanton approach
Mihael Eraković, Marko T. Cvitaš
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory w…
Tunneling splittings of vibrationally excited states using general instanton paths
Mihael Eraković, Marko T. Cvitaš
A multidimensional semiclassical method for calculating tunneling splittings in vibrationally excited states of molecules using Cartesian coordinates is developed. It is an extensi…