Related papers: Quantum Orbital Minimization Method for Excited St…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
We propose a hybrid quantum-classical algorithm for approximating the ground state and ground state energy of a Hamiltonian. Once the Ansatz has been decided, the quantum part of the algorithm involves the calculation of two overlap…
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
Determining quantum excited states is crucial across physics and chemistry but presents significant challenges for variational methods, primarily due to the need to enforce orthogonality to lower-energy states, often requiring…
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on IBM superconducting quantum computers, focusing on active…
Gate-model quantum computers provide an experimentally implementable architecture for near term quantum computations. To design a reduced quantum circuit that can simulate a high complexity reference quantum circuit, an optimization should…
Efficient quantum circuit optimization schemes are central to quantum simulation of strongly interacting quantum many body systems. Here, we present an optimization algorithm which combines machine learning techniques and tensor network…
Drawing inspiration from the Lyapunov control technique for quantum systems, feedback-based quantum algorithms have been proposed for calculating the ground states of Hamiltonians. In this work, we consider extending these algorithms to…
The determination of ground state properties of quantum systems is a fundamental problem in physics and chemistry, and is considered a key application of quantum computers. A common approach is to prepare a trial ground state on the quantum…
The variational quantum eigensolver (VQE), a variational algorithm to obtain an approximated ground state of a given Hamiltonian, is an appealing application of near-term quantum computers. The original work [A. Peruzzo et al.; \textit{Nat.…
Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture,…
Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as…
The preparation of quantum states using short quantum circuits is one of the most promising near-term applications of small quantum computers, especially if the circuit is short enough and the fidelity of gates high enough that it can be…
We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational…