Emerging quantum computing algorithms for quantum chemistry
Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy …
Strong electron correlation plays an important role in transition-metal and heavy-metal
chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many …
chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Quantum chemistry simulation of ground-and excited-state properties of the sulfonium cation on a superconducting quantum processor
The computational description of correlated electronic structure, and particularly of excited
states of many-electron systems, is an anticipated application for quantum devices. An …
states of many-electron systems, is an anticipated application for quantum devices. An …
Quantum simulation of the Lindblad equation using a unitary decomposition of operators
AW Schlimgen, K Head-Marsden, LAM Sager… - Physical Review …, 2022 - APS
Accurate simulation of the time evolution of a quantum system under the influence of an
environment is critical to making accurate predictions in chemistry, condensed-matter …
environment is critical to making accurate predictions in chemistry, condensed-matter …
Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers
Quantum computing has recently exhibited great potential in predicting chemical properties
for various applications in drug discovery, material design, and catalyst optimization …
for various applications in drug discovery, material design, and catalyst optimization …
Leveraging small-scale quantum computers with unitarily downfolded hamiltonians
In this work, we propose a quantum unitary downfolding formalism based on the driven
similarity renormalization group (QDSRG) that may be combined with quantum algorithms …
similarity renormalization group (QDSRG) that may be combined with quantum algorithms …
Universal generalization of density functional theory for static correlation
A major challenge for density functional theory (DFT) is its failure to treat static correlation,
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …
Exact Ansatz of Fermion-Boson Systems for a Quantum Device
We present an exact Ansatz for the eigenstate problem of mixed fermion-boson systems that
can be implemented on quantum devices. Based on a generalization of the electronic …
can be implemented on quantum devices. Based on a generalization of the electronic …
Quantum simulation of bosons with the contracted quantum eigensolver
Y Wang, LAM Sager-Smith… - New Journal of Physics, 2023 - iopscience.iop.org
Quantum computers are promising tools for simulating many-body quantum systems due to
their potential scaling advantage over classical computers. While significant effort has been …
their potential scaling advantage over classical computers. While significant effort has been …