Related papers: Molecular Structure Optimization based on Electron…
The nuclear shell model is one of the prime many-body methods to study the structure of atomic nuclei, but it is hampered by an exponential scaling on the basis size as the number of particles increases. We present a shell-model quantum…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
In this study, we describe a procedure of topology optimization in the framework of the linear Boltzmann equation, implemented using a reference Monte-Carlo particle transport code. This procedure can design complex structures that optimize…
Quantum controls realize the unitary or nonunitary operations employed in quantum computers, quantum simulators, quantum communications, and other quantum information devices. They implement the desired quantum dynamics with the help of…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
The classical simulation of quantum systems typically requires exponential resources. Recently, the introduction of a machine learning-based wavefunction ansatz has led to the ability to solve the quantum many-body problem in regimes that…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Recent advancements in quantum computing (QC) and machine learning (ML) have garnered significant attention, leading to substantial efforts toward the development of quantum machine learning (QML) algorithms to address a variety of complex…
We address the problem of sensing the curvature of a manifold by performing measurements on a particle constrained to the manifold itself. In particular, we consider situations where the dynamics of the particle is quantum mechanical and…
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…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
Molecular evolution is the process of simulating the natural evolution of molecules in chemical space to explore potential molecular structures and properties. The relationships between similar molecules are often described through…
Severe methodological and numerical problems of the traditional quantum mechanical approach to the description of molecular systems are outlined. To overcome these, a simple alternative to the Born-Oppenheimer approximation is presented on…
We propose a method for enacting the unitary time propagation of two interacting neutrons at leading order of chiral effective field theory by efficiently encoding the nuclear dynamics into a single multi-level quantum device. The emulated…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
A universal quantum simulator would enable efficient simulation of quantum dynamics by implementing quantum-simulation algorithms on a quantum computer. Specifically the quantum simulator would efficiently generate qubit-string states that…
We establish an isomorphism between quantum circuits and a subspace of polyatomic molecules, which suggests that molecules can be used as descriptors of quantum circuits for quantum machine learning. Our numerical results show that the…
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…