Related papers: Analog Quantum Simulation of Coupled Electron-Nucl…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Analog Quantum Simulators offer a route to exploring strongly correlated many-body dynamics beyond classical computation, but their predictive power remains limited by the absence of quantitative error estimation. Establishing rigorous…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the…
Simulating quantum many-body systems is a highly demanding task since the required resources grow exponentially with the dimension of the system. In the case of fermionic systems, this is even harder since nonlocal interactions emerge due…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Analog quantum simulation offers a hardware-specific approach to studying quantum dynamics, but mapping a model Hamiltonian onto the available device parameters requires matching the hardware dynamics. We introduce a paradigm for quantum…
Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
Quantum field theories are the cornerstones of modern physics, providing relativistic and quantum mechanical descriptions of physical systems at the most fundamental level. Simulating real-time dynamics within these theories remains elusive…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
Quantum computers hold great promise for arriving at exact simulations of nuclear dynamical processes (e.g., scattering and reactions) that are paramount to the study of nuclear matter at the limit of stability and to explaining the…
In this paper, we aim to broaden the spectrum of possible applications of quantum computers and use their capabilities to investigate effects in cavity quantum electrodynamics ("cavity QED"). Interesting application examples are material…
Analog quantum simulators with global control fields have emerged as powerful platforms for exploring complex quantum phenomena. Despite these advances, a fundamental theoretical question remains unresolved: to what extent can such systems…
Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adiabatic dynamics are often prohibitively expensive for…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum simulations consist in the intentional reproduction of physical or unphysical models into another more controllable quantum system. Beyond establishing communication vessels between unconnected fields, they promise to solve complex…