4 papers
System-bath model for quantum chemistry
Dmitry S. Golubev, Reza G. Shirazi, Vladimir V. Rybkin +3
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energi…
Bridging chemistry and Gaussian boson sampling: A photonic hierarchy of approximations for molecular vibronic spectra
Jan-Lucas Eickmann, Kai-Hong Luo, Mikhail Roiz +10
Simulating vibronic spectra is a central task in physical chemistry, offering insight into important properties of molecules. Recently, it has been experimentally demonstrated that…
Understanding Radicals via Orbital Parities
Reza G. Shirazi, Benedikt M. Schoenauer, Peter Schmitteckert +2
We introduce analysis of orbital parities as a concept and a tool for understanding radicals. Based on fundamental reduced one- and two-electron density matrices, our approach allo…
Efficient Random Phase Approximation for Diradicals
Reza G. Shirazi, Vladimir V. Rybkin, Michael Marthaler +1
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and emp…