Related papers: Computing molecular excited states on a D-Wave qua…
Eigenvector continuation (EC) has recently attracted a lot attention in nuclear structure and reactions as a variational resummation tool for many-body expansions. While previous applications focused on ground-state energies, excited states…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are…
Quantum computers are expected to perform the full-configuration interaction calculations with less computational resources compared to classical ones, thanks to the use of the quantum phase estimation (QPE) algorithms. However, only a…
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…
Quantum computing applications are an emerging field in high-energy physics. Its ambitious fusion with artificial intelligence is expected to deliver significant efficiency gains over existing methods and/or enable computation from a…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
Identifying computational tasks suitable for (future) quantum computers is an active field of research. Here we explore utilizing quantum computers for the purpose of solving differential equations. We consider two approaches: (i) basis…
We lay the foundation for a benchmarking methodology for assessing current and future quantum computers. We pose and begin addressing fundamental questions about how to fairly compare computational devices at vastly different stages of…
Various methods have been developed for the quantum computation of the ground and excited states of physical and chemical systems, but many of them require either large numbers of ancilla qubits or high-dimensional optimization. The quantum…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
Variational-Quantum-Eigensolver (VQE) method has been known as the method of chemical calculation using quantum computers and classical computers. This method also can derive the energy levels of excited states by…
By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
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…
Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule. Lack of extensive tautomer…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…