相关论文: Calculating energy derivatives for quantum chemist…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the…
A key requirement to perform simulations of large quantum systems on near-term quantum hardware is the design of quantum algorithms with short circuit depth that finish within the available coherence time. A way to stay within the limits of…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…
For a large class of variational quantum circuits, we show how arbitrary-order derivatives can be analytically evaluated in terms of simple parameter-shift rules, i.e., by running the same circuit with different shifts of the parameters. As…
Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computational approaches that address the combinatorial number of…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
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.…
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…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
Estimating the ground state energy of a multiparticle system with relative error $\e$ using deterministic classical algorithms has cost that grows exponentially with the number of particles. The problem depends on a number of state…
Quantum technologies are developing powerful tools to generate and manipulate coherent superpositions of different energy levels. Envisaging a new generation of energy-efficient quantum devices, here we explore how coherence can be…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Quantum annealers are an alternative approach to quantum computing which make use of the adiabatic theorem to efficiently find the ground state of a physically realizable Hamiltonian. Such devices are currently commercially available and…
The quantum electrodynamic correction to the energy of the hydrogen molecule has been evaluated without expansion in the electron-proton mass ratio. The obtained results significantly improve the accuracy of theoretical predictions reaching…
With rapid progress being made in the development of platforms for quantum computation, there has been considerable interest in whether present-day and near-term devices can be used to solve problems of relevance. A commonly cited…
We investigate the possibility to calculate the ground-state energy of the atomic systems on a quantum computer. For this purpose we evaluate the lowest binding energy of the moscovium atom with the use of the iterative phase estimation and…