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Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
Scattering processes in high-energy physics are inherently quantum mechanical, yet are typically analyzed at the level of final states, where entanglement appears as a property of the outcome rather than a consequence of the underlying…
The accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy intermediate scale quantum computer (NISQ)…
The article discusses the correctness of the assumption about the similarity of molecular continuum electron functions with wave functions in electron-atom scattering. The elastic scattering of slow particles by pair of non-overlapping…
The problem of finding the ground state energy of a Hamiltonian using a quantum computer is currently solved using either the quantum phase estimation (QPE) or variational quantum eigensolver (VQE) algorithms. For precision $\epsilon$, QPE…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
The variational quantum eigensolver (VQE) is generally regarded as a promising quantum algorithm for near-term noisy quantum computers. However, when implemented with the deep circuits that are in principle required for achieving a…
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…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
The electronic structure problem is one of the main problems in modern theoretical chemistry. While there are many already-established methods both for the problem itself and its applications like semi-classical or quantum dynamics, it…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
We develop a quantum-classical hybrid algorithm to calculate the analytical second-order derivative of the energy for the orbital-optimized variational quantum eigensolver (OO-VQE), which is a method to calculate eigenenergies of a given…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver (VQE) algorithm aims to prepare the ground state of a…
We propose a scheme to restore spatial symmetry of Hamiltonian in the variational-quantum-eigensolver (VQE) algorithm for which the quantum circuit structures used usually break the Hamiltonian symmetry. The symmetry-adapted VQE scheme…
Variational quantum eigensolver (VQE) is regarded as a promising candidate of hybrid quantum-classical algorithm for the near-term quantum computers. Meanwhile, VQE is confronted with a challenge that statistical error associated with the…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However, its practical application to quantum…
We describe a method for numerically incorporating electron--electron scattering in quantum wells for small deviations of the distribution function from equilibrium, within the framework of the Boltzmann equation. For a given temperature…
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.…