4 papers
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Performance of Automatic Active Space Selection for Electronic Excitation Energies
Reza G. Shirazi, Alexander Zech, Peter Pinski +1
Computation of electronic spectra is one of the most important applications of methods capturing static electron correlation, including complete-active-space self-consistent field…
What is a good use case for quantum computers?
Michael Marthaler, Peter Pinski, Vladimir Rybkin +3
Identify, Transform, Benchmark, Show Quantum Advantage (ITBQ): Evaluating use cases for quantum computers. We introduce a four-step framework for assessing quantum computing applic…
Truncated Variational Hamiltonian Ansatz: efficient quantum circuit design for quantum chemistry and material science
Clemens Possel, Walter Hahn, Reza Shirazi +4
Quantum computing has the potential to revolutionize quantum chemistry and material science by offering solutions to complex problems unattainable with classical computers. However…