Molecular Computing and Real Number Computing.

Giovanni Amedeo Cirillo, Giovanna Turvani, Mario Simoni +1 more

Molecules are serious candidates for building hardware for quantum computers. They can encode quantum information onto electron or nuclear spins and some of them show important features as the scalability of the number of qubits and a universal set of quantum gates. In this paper we present our advances in the development of a classical simulation infrastructure for molecular Quantum Computing: starting from the definition of simplified models taking into account the main physical features of each analyzed molecule, quantum gates are defined over these models, thus permitting to take into account the real behavior of each technology during the simulation. An interface with a hardware-agnostic description language has been also developed. The knowledge of the behavior of real systems permits to optimize the design of quantum circuits at both physical and compilation levels. Elementary quantum algorithms have been simulated on three different molecular technologies by changing the physical parameters of polarization and manipulation and quantum circuit design strategies. Results confirm the dependency of the fidelity of the results on both levels, thus proving that the choice of optimal operating points and circuit optimization techniques as virtual-Z gates are fundamental for ensuring the execution of quantum circuits with negligible errors.

Urs P. Wild, Cosimo De, Stefan Bernet +2 more

M. Rieth, Wolfram Schommers

Vladimir Kirillivich Voronov

In the present work a possibility of computation modeling, which should be realized in a real quantum computer, is discussed. In this connection two models of a device, which work is determined by the structure and dynamics of real molecular systems are reported.

Susan Stepney, Stephen Emmott

Zubair Anwar

Pharmaceutical chemistry has always depended on a balance between testing things out in the real world and building models based on theory. As pharmacological molecules get more complex, the difference between what can be measured practically and what can be simulated in theory is continuously growing. Classical computational models, including molecular docking and density functional theory (DFT), have enhanced our comprehension of molecular interactions, however, they are still computationally constrained in their ability to characterize quantum effects and multi-electron processes critical for precisepredictions of chemical behavior. Quantum computing is going to fill this gap. Quantum computers use qubits, which are quantum bits that can be in more than one state at the same time. This is different from classical computers, which use binary bits to process information. This basic distinction lets quantum computers look at a huge number of different molecule configurations at the same time, which greatly improves the speed, accuracy, and precision of calculations. This means that pharmaceutical research may now model the quantum nature of drug molecules, simulate how reactions happen, and compare what is predicted by theory with what is seen experimentally.