Related papers: Quantum-selected configuration interaction with ti…
Subspace diagonalization techniques based on quantum sampling, such as quantum selected configuration interaction (QSCI) and sample-based quantum diagonalization (SQD), have recently emerged as promising quantum-centric approaches for…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction…
We consider the problem of estimating the energy of a quantum state preparation for a given Hamiltonian in Pauli decomposition. For various quantum algorithms, in particular in the context of quantum chemistry, it is crucial to have energy…
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
We propose a quantum inverse iteration algorithm which can be used to estimate the ground state properties of a programmable quantum device. The method relies on the inverse power iteration technique, where the sequential application of the…
Many hybrid quantum-classical algorithms for the application of ground state energy estimation in quantum chemistry involve estimating the expectation value of a molecular Hamiltonian with respect to a quantum state through measurements on…
Combinatorial optimization is a promising application for near-term quantum computers, however, identifying performant algorithms suited to noisy quantum hardware remains as an important goal to potentially realizing quantum computational…
We study the regimes in which Hamiltonian simulation benefits from randomization. We introduce a sparse-QSVT construction based on composite stochastic decompositions, where dominant terms are treated deterministically and smaller…
Sample-based quantum diagonalization (SQD) constructs subspaces from computational-basis configurations obtained via measurements of a quantum state, with the goal of approximating low-energy eigenspaces of many-body Hamiltonians. The…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We consider a hybrid quantum system consisting of a qubit system continuously evolving according to its fixed own Hamiltonian and a quantum computer. The qubit system couples to a quantum computer through a fixed interaction Hamiltonian,…
Excited states of many-body quantum systems play a key role in a wide range of physical and chemical phenomena. Unlike ground states, for which many efficient variational techniques exist, there are few ways to systematically construct…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
Most quantum algorithms designed to generate or probe properties of the ground state of a quantum many-body system require as input an initial state with a large overlap with the desired ground state. One approach for preparing such a…
In this report, we propose a novel quantum diagonalization algorithm based on the optimization of variational quantum circuits. Diagonalizing a quantum state is a fundamental yet computationally challenging task in quantum information…
We realize fast thermalization and state preparation of a single mode cavity field using a collision model-like approach, where a sequence of qubits or three level system ancillae, sequentially interacting with the field, is engineered with…