Related papers: Quantum Computing for Atomic and Molecular Resonan…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here we present a process for obtaining the…
The capacity for solving eigenstates with a quantum computer is key for ultimately simulating physical systems. Here we propose inverse iteration quantum eigensolvers, which exploit the power of quantum computing for the classical inverse…
We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
A quantum simulator is a device engineered to reproduce the properties of an ideal quantum model. It allows the study of quantum systems that cannot be efficiently simulated on classical computers. While a universal quantum computer is also…
Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations…
Quantum computing opens up new possibilities for the simulation of many-body nuclear systems. As the number of particles in a many-body system increases, the size of the space if the associated Hamiltonian increases exponentially. This…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
In contrast to the standard quantum state tomography, the direct tomography seeks the direct access to the complex values of the wave function at particular positions (i.e., the expansion coefficient in a fixed basis). Originally put…
It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
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…
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the underlying Hilbert space. This projection transforms the…
Quantum computing is greatly advanced in recent years and is expected to transform the computation paradigm in the near future. Quantum circuit simulation plays a key role in the toolchain for the development of quantum hardware and…
The simulation of quantum many-body systems, relevant for quantum chemistry and condensed matter physics, is one of the most promising applications of near-term quantum computers before fault-tolerance. However, since the vast majority of…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
With physical quantum computers becoming increasingly accessible, research on their applications across various fields has advanced rapidly. In this paper, we present the first study of quantum cosmology conducted on physical quantum…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…