Related papers: Real-time Quantum Chemistry
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual…
Quantum systems have an exponentially large degree of freedom in the number of particles and hence provide a rich dynamics that could not be simulated on conventional computers. Quantum reservoir computing is an approach to use such a…
Quantum computing offers significant speedups for simulating physical, chemical, and biological systems, and for optimization and machine learning. As quantum software grows in complexity, the classical simulation of quantum computers,…
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…
Revealing possible long-living coherence in ultrafast processes allows detecting genuine quantum mechanical effects in molecules. To investigate such effects from a quantum chemistry perspective, we have developed a method for simulating…
Linear differential equations are ubiquitous in science and engineering. Quantum computers can simulate quantum systems, which are described by a restricted type of linear differential equations. Here we extend quantum simulation algorithms…
Quantum-matter theory (QMT), based on the Schr\"odinger or Dirac equations, is firmly established for both intra- and intermolecular interactions. However, there are two key issues with QMT. First, its applicability to large molecular…
While recent progress in quantum hardware open the door for significant speedup in certain key areas (cryptography, biology, chemistry, optimization, machine learning, etc), quantum algorithms are still hard to implement right, and the…
Quantum simulators are a promising technology on the spectrum of quantum devices from specialized quantum experiments to universal quantum computers. These quantum devices utilize entanglement and many-particle behaviors to explore and…
After the emergence of quantum mechanics and realising its need for an accurate understanding of physical systems, numerical methods were being used to undergo quantum mechanical treatment. With increasing system correlations and size,…
Faster algorithms, novel cryptographic mechanisms, and alternative methods of communication become possible when the model underlying information and computation changes from a classical mechanical model to a quantum mechanical one. Quantum…
Analog quantum simulation is widely considered a step on the path to fault tolerant quantum computation. If based on current noisy hardware, the accuracy of an analog simulator will degrade after just a few time steps, especially when…
Quantum control is concerned with active manipulation of physical and chemical processes on the atomic and molecular scale. This work presents a perspective of progress in the field of control over quantum phenomena, tracing the evolution…
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…
By uncovering the contrast between Artificial Intelligence and Natural-born Intelligence as a computational process, we define closed computing and open computing, and implement open computing within chemical reactions. This involves…
Quantum information processing is the use of inherently quantum mechanical phenomena to perform information processing tasks that cannot be achieved using conventional classical information technologies. One famous example is quantum…