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Quantum simulations of molecular systems with intrinsic atomic orbitals
Stefano Barison, Davide Emilio Galli, Mario Motta
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulation…
Quantum Computation of Finite-Temperature Static and Dynamical Properties of Spin Systems Using Quantum Imaginary Time Evolution
Shi-Ning Sun, Mario Motta, Ruslan N. Tazhigulov +3
Developing scalable quantum algorithms to study finite-temperature physics of quantum many-body systems has attracted considerable interest due to recent advancements in quantum ha…
Applications of Quantum Computing for Investigations of Electronic Transitions in Phenylsulfonyl-carbazole TADF Emitters
Qi Gao, Gavin O. Jones, Mario Motta +7
A quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescen…
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
Mario Motta, Tanvi P. Gujarati, Julia E. Rice +6
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in…
Quantum algorithms for quantum chemistry and quantum materials science
Bela Bauer, Sergey Bravyi, Mario Motta +1
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many year…