Related papers: Experimental Quantum Simulation of Chemical Dynami…
The past few years have witnessed the concrete and fast spreading of quantum technologies for practical computation and simulation. In particular, quantum computing platforms based on either trapped ions or superconducting qubits have…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
Dynamical maps describe general transformations of the state of a physical system, and their iteration can be interpreted as generating a discrete time evolution. Prime examples include classical nonlinear systems undergoing transitions to…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
A quantum simulator based on ultracold optically trapped atoms for simulating the physics of atoms and molecules in ultrashort intense laser fields is introduced. The slowing down by about 13 orders of magnitude allows to watch in slow…
We explore the feasibility of gate-based hybrid quantum computing using both discrete (qubit) and continuous (qumode) variables on trapped-ion platforms. Trapped-ion systems have demonstrated record one- and two-qubit gate fidelities and…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
The quest for real-time dynamic optimization solutions in the process industry represents a formidable computational challenge, particularly within the realm of applications like model-predictive control, where rapid and reliable…
The study of real time dynamics of nuclear systems is of great importance to provide theoretical predictions of cross sections relevant for both terrestrial experiments as well as applications in astrophysics. First principles simulations…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…
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…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
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…
We study a hardware-efficient variational quantum algorithm ansatz tailored for the trapped-ion quantum simulator, HEA-TI. We leverage programmable single-qubit rotations and global spin-spin interactions among all ions, reducing the…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
We propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step,…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…