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quant-ph2026
Quantum-Enhanced Neural Exchange-Correlation Functionals
Igor O. Sokolov, Gert-Jan Both, Art D. Bochevarov +6
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlat…
quant-ph2024
Hardware-Tailored Diagonalization Circuits
Daniel Miller, Laurin E. Fischer, Kyano Levi +5
A central building block of many quantum algorithms is the diagonalization of Pauli operators. Although it is always possible to construct a quantum circuit that simultaneously dia…
quant-ph2024
Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware
Werner Dobrautz, Igor O. Sokolov, Ke Liao +4
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limita…