Related papers: Analog Quantum Simulation of Coupled Electron-Nucl…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond…
In this work, we present a quantum algorithm for direct first-principles simulation of electron-nuclear dynamics on a first-quantized real-space grid. Our algorithm achieves best-in-class efficiency for block-encoding the…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
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…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
Bosonic quantum devices, which utilize harmonic oscillator modes to encode information, are emerging as a promising alternative to conventional qubit-based quantum devices, especially for the simulation of vibrational dynamics and…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
While quantum simulation is one of the most promising applications of modern quantum devices, accessible simulation times are fundamentally limited by finite coherence times due to omnipresent noise. Based on the ideas of relational…
Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been…