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The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
The variational quantum eigensolver (VQE) is one of the most promising quantum algorithms for the near-term noisy intermediate-scale quantum (NISQ) devices. The VQE typically involves finding the minimum energy of a quantum Hamiltonian…
Variational Quantum Algorithms (VQAs) are a class of hybrid quantum-classical algorithms that leverage on classical optimization tools to find the optimal parameters for a parameterized quantum circuit. One relevant application of VQAs is…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
The variational quantum eigensolver (VQE), a type of variational quantum algorithm, is a hybrid quantum-classical algorithm to find the lowest-energy eigenstate of a particular Hamiltonian. We investigate ways to optimize the VQE solving…
Performing efficient quantum computer tuneup and calibration is essential for growth in system complexity. In this work we explore the link between facilitating such capabilities and the underlying architecture of the physical hardware. We…
Quantum Phase Estimation (QPE) routines are known to fail probabilistically even with perfect gates and input states. This effect stems from an incompatibility of finite-sized quantum registers to capture a phase within QPE with phase…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
In order to answer the problem of Quantum Phase Estimation Algorithm been not suitable for NISQ devices, and allows one to outperform classical computers, Variational Quantum Algorithms (VQAs) were designed. Our subject of interest is the…
The variational quantum eigensolver (VQE) is an algorithm for finding the ground states of a given Hamiltonian. Its application to binary-formulated combinatorial optimization (CO) has been widely studied in recent years. However, typical…
The variational quantum eigensolver (VQE) is one of the most promising algorithms for low-lying eigenstates calculation on Noisy Intermediate-Scale Quantum (NISQ) computers. Specifically, VQE has achieved great success for ground state…
Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New approaches using subspaces generated by real-time evolution have shown efficiency in…
Because quantum simulation of molecular systems is expected to provide the strongest advantage over classical computing methods for systems exhibiting strong electron correlation, it is critical that the performance of VQEs be assessed for…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
We describe the contextual subspace variational quantum eigensolver (CS-VQE), a hybrid quantum-classical algorithm for approximating the ground state energy of a Hamiltonian. The approximation to the ground state energy is obtained as the…
Variational quantum eigensolver (VQE), which attracts attention as a promising application of noisy intermediate-scale quantum devices, finds a ground state of a given Hamiltonian by variationally optimizing the parameters of quantum…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical variational algorithm that produces an upper-bound estimate of the ground-state energy of a Hamiltonian. As quantum computers become more powerful and go beyond the…