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We propose a hybrid quantum-classical algorithm to compute approximate solutions of binary combinatorial problems. We employ a shallow-depth quantum circuit to implement a unitary and Hermitian operator that block-encodes the weighted…
We present an efficient quantum algorithm for preparing a pure state on a quantum computer, where the quantum state corresponds to that of a molecular system with a given number $m$ of electrons occupying a given number $n$ of spin…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
The variational quantum eigensolver (VQE) is an attracting possible application of near-term quantum computers. Originally, the aim of the VQE is to find a ground state for a given specific Hamiltonian. It is achieved by minimizing the…
We propose to use a quantum adiabatic and simulated-annealing framework to compute theground state of small molecules. The initial Hamiltonian of our algorithms is taken to be themaximum commuting Hamiltonian that consists of a maximal set…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
One of the key applications for the emerging quantum simulators is to emulate the ground state of many-body systems, as it is of great interest in various fields from condensed matter physics to material science. Traditionally, in an analog…
Quantum simulation can help us study poorly understood topics such as high-temperature superconductivity and drug design. However, existing quantum simulation algorithms for current quantum computers often have drawbacks that impede their…
Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are…
This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices. In spite of the success of variational hybrid…
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…
The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the…
Ubiquitous in quantum computing is the step to encode data into a quantum state. This process is called quantum state preparation, and its complexity for non-structured data is exponential on the number of qubits. Several works address this…
Quantum computing holds immense promise for simulating quantum systems, a critical task for advancing our understanding of complex quantum phenomena. One of the primary goals in this domain is to accurately approximate the ground state of…
We propose a qubit efficient scheme to study ground state properties of quantum many-body systems on near-term noisy intermediate scale quantum computers. One can obtain a tensor network representation of the ground state using a number of…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
Neural-Network Quantum State (NQS) has attracted significant interests as a powerful wave-function ansatz to model quantum phenomena. In particular, a variant of NQS based on the restricted Boltzmann machine (RBM) has been adapted to model…
A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid-…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…