From the 1 of 18 linked papers with an AI index.
18 papers
phase2: Full-State Vector Simulation of Quantum Time Evolution at Scale
Marek Miller, Jakob Günther, Freek Witteveen +5
phase2 is a full-state-vector quantum simulator that efficiently handles many-qubit Pauli rotation circuits on distributed CPU/GPU clusters, achieving large speedups and scaling to…
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…
Utility-scale quantum computational chemistry
Davide Castaldo, Markus Reiher
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities…
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…