Related papers: Scaling Up Electronic Structure Calculations on Qu…
We present a collection of optimizers tuned for usage on Noisy Intermediate-Scale Quantum (NISQ) devices. Optimizers have a range of applications in quantum computing, including the Variational Quantum Eigensolver (VQE) and Quantum…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
Dataset augmentation is a common way to deal with small datasets; Chemistry datasets are often small. Spherical convolutional neural networks (SphNNs) and Icosahedral neural networks (IcoNNs) are a type of geometric machine learning…
The Variational Quantum Eigensolver (VQE) is one of the most promising and widely used algorithms for exploiting the capabilities of current Noisy Intermediate-Scale Quantum (NISQ) devices. However, VQE algorithms suffer from a plethora of…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
Artificial magnetic molecules can contribute to progressing towards large scale quantum computation by: a) integrating multiple quantum resources and b) reducing the computational costs of some applications. Chemical design, guided by…
This manuscript explores a variational quantum formulation for nonlinear elasticity problems arising from hyperelastic material models, targeting near term noisy intermediate scale quantum (NISQ) devices. The approach leverages the…
Variational quantum algorithms (VQAs) have been proposed as one of the most promising approaches to demonstrate quantum advantage on noisy intermediate-scale quantum (NISQ) devices. However, it has been unclear whether VQAs can maintain…
Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is…
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NISQ) devices over their classical counterpart. Significant…
Classical simulation of molecular systems is limited by exponential scaling, a hurdle quantum algorithms like Variational Quantum Eigensolvers (VQEs) aim to overcome. Although ADAPT-VQE enhances VQEs by dynamically building ans\"atze, it…
The recently developed Projective Quantum Eigensolver (PQE) has been demonstrated as an elegant methodology to compute the ground state energy of molecular systems in Noisy Intermdiate Scale Quantum (NISQ) devices. The iterative…
We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected…
We present a variational quantum algorithm for structural mechanical problems, specifically addressing crack opening simulations that traditionally require extensive computational resources. Our approach provides an alternative solution for…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Efficiently encoding classical visual data into quantum states is essential for realizing practical quantum neural networks (QNNs). However, existing encoding schemes often discard spatial and semantic information when adapting…
Variational quantum algorithms (VQAs) combining the advantages of parameterized quantum circuits and classical optimizers, promise practical quantum applications in the Noisy Intermediate-Scale Quantum era. The performance of VQAs heavily…
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…
The Quantum Phase Difference Estimation (QPDE) algorithm, as an extension of the Quantum Phase Estimation (QPE), is a quantum algorithm designed to compute the differences of two eigenvalues of a unitary operator by exploiting the quantum…
Quantum computing offers a promising paradigm for electromagnetic eigenmode analysis, enabling compact representations of complex field interactions and potential exponential speedup over classical numerical solvers. Recent efforts have…