20 citations · 138 across the 26 of their papers we have counts for
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N-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics
Valentin Barandun, Nina Glaser, Markus Reiher
Theoretical predictions of photochemical processes are essential for interpreting and understanding spectral features. Reliable quantum dynamics calculations of vibronic systems re…
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
Kalman Szenes, Riya Kayal, Kantharuban Sivalingam +3
In this paper, an efficient implementation of the renormalized internally-contracted multreference coupled cluster with singles and doubles (RIC-MRCCSD) into the ORCA quantum chemi…
Automated Exploration of Radical-Molecule Chemistry: The Case of Oxirane + CH in the ISM
Moritz Bensberg, Silvia Alessandrini, Mattia Melosso +2
Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar medium. However, the exhaustive…
Ground and excited-state energies with analytic errors and short time evolution on a quantum computer
Timothy Stroschein, Davide Castaldo, Markus Reiher
Accurately solving the Schrödinger equation remains a central challenge in computational physics, chemistry, and materials science. Here, we propose an alternative eigenvalue probl…
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…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…
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…
Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations
Marco Eckhoff, Markus Reiher
Recent developments in computational chemistry facilitate the automated quantum chemical exploration of chemical reaction networks for the in-silico prediction of synthesis pathway…
Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
Moritz Bensberg, Marco Eckhoff, F. Emil Thomasen +10
Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for m…
Hierarchical quantum embedding by machine learning for large molecular assemblies
Moritz Bensberg, Marco Eckhoff, Raphael T. Husistein +9
We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large…