The role of Quantum Theory in Chemistry has almost one hundred years, and the advances have been important. Nowadays, it is possible to do quantitative predictions with chemical accuracy for middle size molecules and some type of calculations, especially density functional based methodologies, are routinely done in many chemical labs. The other very important aspect on the influence of quantum ...

Ultracold atoms, produced by laser cooling and trapping, have led to recent advances in quantum information, quantum chemistry, and quantum sensors. A lack of ultraviolet narrow-band lasers precludes laser cooling of prevalent atoms such as hydrogen, carbon, oxygen, and nitrogen. Broadband pulsed lasers can produce high power in the ultraviolet, and we demonstrate that the entire spectrum of an...

Lei Wang, Troels F. Rønnow, Sergio Boixo, Sergei V. Isakov, Zhihui Wang, David Wecker, Daniel A. Lidar, John M. Martinis, and Matthias Troyer Theoretische Physik, ETH Zurich, 8093 Zurich, Switzerland Information Sciences Institute and Department of Electrical Engineering, University of Southern California, Los Angeles, CA 90089, USA Department of Chemistry and Center for Quantum Information Sci...

A parallel hybrid quantum-classical algorithm for the solution of quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach based reduced density-matrix functional theory (RDMFT) formulation electronic structure problem. For that purpose, full system decomposed into an indirectly coupled sum functionals all its subsystems using adaptive cluster app...

mathematical chemistry is a branch of theoretical chemistry for discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics. in theoretical chemistry, distance-based molecular structure descriptors are used for modeling physical, pharmacologic, biological and other properties of chemical compounds. the wiener polarity index ...

1.1 Outline The central conceptual difficulty in standard non-relativistic quantum chemistry, as for relativistic quantum mechanics, remains that in the absence of a satisfactory, physically intelligible representation of the phenomenon of spin, spin is represented in our models as a topological constraint on many-particle interactions. All of chemistry is dominated by the phenomenon of spin-pa...

Quantum chemistry calculations such as the prediction of molecular properties and modeling chemical reactions are a few critical areas where near-term quantum computers can showcase advantage. We present method to calculate energy derivatives for both ground state excited energies with respect parameters system based on framework variational eigensolver (VQE). A low-depth implementation circuit...