Related papers: Quantum-centric simulation of hydrogen abstraction…
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic control roles. However, classical methods capable of…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
Current and near term quantum computers (i.e. NISQ devices) are limited in their computational power in part due to qubit decoherence. Here we seek to take advantage of qubit decoherence as a resource in simulating the behavior of real…
We present an efficient and precise framework to quantum simulate the dynamics of the ultra-relativistic quark-nucleus scattering. This framework employs the eigenbasis of the asymptotic scattering system and implements a compact scheme for…
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…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
It is often claimed that error cancellation plays an essential role in quantum chemistry and first-principle simulation for condensed matter physics and materials science. Indeed, while the energy of a large, or even medium-size, molecular…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Quantum computation promises an exponential speedup of certain classes of classical calculations through the preparation and manipulation of entangled quantum states. So far most molecular simulations on quantum computers, however, have…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Learning the structure of the entanglement Hamiltonian (EH) is central to characterizing quantum many-body states in analog quantum simulation. We describe a protocol where spatial deformations of the many-body Hamiltonian, physically…
Light-matter coupled Hamiltonians are central to cavity materials engineering and polaritonic chemistry, but are challenging to simulate with classical hardware due to the scaling of the Hilbert space with the number of quantum photon modes…
Quantum entanglement is a key ingredient for quantum information processing with capabilities beyond that of classical computation. We study the generation and role of entanglement in the dynamics of spin-1/2 models, both for the design of…
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…
We report results for simulating an effective field theory to compute the binding energy of the deuteron nucleus using a hybrid algorithm on a trapped-ion quantum computer. Two increasingly complex unitary coupled-cluster ansaetze have been…
The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating…
In this thesis, we report the theoretical and experimental investigations towards the creation, characterization, and manipulation of quantum entanglement in a photonic system. We examine two different aspects of quantum entanglement: In…
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling their reaction pathways remains…
We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…