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Molecular Dynamics Study of Plasmon-Mediated Chemical Transformations
Xiaoyan Wu, Tammo van der Heide, Thomas Frauenheim +3
Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmon has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoret…
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Ayush Asthana, Ashutosh Kumar, Vibin Abraham +8
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate…
Quantum Davidson Algorithm for Excited States
Nikolay V. Tkachenko, Lukasz Cincio, Alexander I. Boldyrev +3
Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing q…
Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian
Ashutosh Kumar, Ayush Asthana, Conner Masteran +5
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that r…
QUBO-based density matrix electronic structure method
Christian F. A. Negre, Alejandro Lopez-Bezanilla, Yu Zhang +4
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although…