Related papers: Excited-state molecular dynamics simulation based …
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
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…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The…
Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state…
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called…
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical…
Electronic excited states are central to a vast array of physical and chemical phenomena, yet accurate and efficient methods for preparing them on quantum devices remain challenging and comparatively underexplored. We introduce a general…
Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to their volume-law entanglement content. In this work, we explore…
Drawing inspiration from the Lyapunov control technique for quantum systems, feedback-based quantum algorithms have been proposed for calculating the ground states of Hamiltonians. In this work, we consider extending these algorithms to…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture,…
The ground and excited state calculations at key geometries, such as the Frank-Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysical properties. To compute these geometries on noisy…
Quantum algorithms are prominent in the pursuit of achieving quantum advantage in various computational tasks. However, addressing challenges, such as limited qubit coherence and high error rate in near-term devices, requires extensive…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…