Related papers: A qubit-ADAPT Implementation for H$_2$ Molecules u…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
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…
Variational quantum eigensolver (VQE) for electronic structure calculations is believed to be one major potential application of near term quantum computing. Among all proposed VQE algorithms, the unitary coupled cluster singles and doubles…
We propose a co-designed variant of ADAPT-VQE (Co-ADAPT-VQE) where the quantum hardware is taken into account in the construction of the ansatz. This framework can be readily used to optimize state preparation circuits for any device,…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for current and near-term quantum devices. Despite its initial success, there is a lack of understanding involving several of its key aspects. There…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Motivated by recent progress in quantum technologies and in particular quantum software, research and industrial communities have been trying to discover new applications of quantum algorithms such as quantum optimization and machine…
Entanglement is a fundamental property of quantum systems, essential for non-trivial quantum programs. Identifying when qubits become entangled is critical for circuit optimization, and for arguing for the correctness of quantum algorithms.…
Solving molecular energy levels via the Variational Quantum Eigensolver (VQE) algorithm represents one of the most promising applications for demonstrating practically meaningful quantum advantage in the noisy intermediate-scale quantum…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems.…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
Variational quantum algorithms have become a standard approach for solving a wide range of problems on near-term quantum computers. Identifying an appropriate ansatz configuration for variational algorithms, however, remains a challenging…
The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues and eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum algorithms such…
For variational algorithms on the near term quantum computing hardware, it is highly desirable to use very accurate ansatze with low implementation cost. Recent studies have shown that the antisymmetrized geminal power (AGP) wavefunction…
Variational quantum eigensolver (VQE) emerged as a first practical algorithm for near-term quantum computers. Its success largely relies on the chosen variational ansatz, corresponding to a quantum circuit that prepares an approximate…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…