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We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle…
The angular momentum of molecules, or, equivalently, their rotation in three-dimensional space, is ideally suited for quantum control. Molecular angular momentum is naturally quantized, time evolution is governed by a well-known Hamiltonian…
This paper discusses how to implement certain classes of quantum computer algorithms using classical discrete switching networks that are amenable to implementation in main stream CMOS transistor IC technology. The methods differ from other…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
Quantum chemistry calculations on a quantum computer frequently suffer from symmetry breaking: the situation when a state of assumed spin and number of electrons is contaminated with contributions of undesired symmetry. The situation may…
We extend replica exchange simulation in two ways, and apply our approaches to biomolecules. The first generalization permits exchange simulation between models of differing resolution -- i.e., between detailed and coarse-grained models.…
Electromagnetic computations, where the wavelength is small in relation to the geometry of interest, become computationally demanding. In order to manage computations for realistic problems like electromagnetic scattering from aircraft, the…
The exponential growth of the power of modern digital computers is based upon the miniaturisation of vast nanoscale arrays of electronic switches, but this will be eventually constrained by fabrication limits and power dissipation. Chemical…
Model-based process simulation can be used to derive designs and operating conditions of chemical processes that optimally balance multiple objectives, such as quality, costs, or environmental impacts. This work focuses on identifying…
Ant colony optimization (ACO) is a commonly used meta-heuristic to solve complex combinatorial optimization problems like traveling salesman problem (TSP), vehicle routing problem (VRP), etc. However, classical ACO algorithms provide better…
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged…
Quantum Reservoir Computing (QRC) harnesses quantum systems to tackle intricate computational problems with exceptional efficiency and minimized energy usage. This paper presents a QRC framework that utilizes a minimalistic quantum…
Chemical multisensor devices need calibration algorithms to estimate gas concentrations. Their possible adoption as indicative air quality measurements devices poses new challenges due to the need to operate in continuous monitoring modes…
The theory of stochastic processes impacts both physical and social sciences. At the molecular scale, stochastic dynamics is ubiquitous because of thermal fluctuations. The Fokker-Plank-Smoluchowski equation models the time evolution of the…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
This paper will discuss the role of an artificially-intelligent computer system as critique-based, implicit-organizational, and an inherently necessary device, deployed in synchrony with parallel governmental policy, as a genuine means of…
A new method for quantum computation in the presence of detected spontaneous emission is proposed. The method combines strong and fast (dynamical decoupling) pulses and a quantum error correcting code that encodes $n$ logical qubits into…