Related papers: Quantum-centric simulation of hydrogen abstraction…
We introduce a protocol for the fast simulation of $n$-dimensional quantum systems on $n$-qubit quantum computers with tunable couplings. A mapping is given between the control parameters of the quantum computer and the matrix elements of…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here we present a process for obtaining the…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
We develop a hybrid oscillator-qubit processor framework for quantum simulation of strongly correlated fermions and bosons that avoids the boson-to-qubit mapping overhead encountered in qubit hardware. This framework gives exact…
The field of quantum computing has grown fast in recent years, both in theoretical advancements and the practical construction of quantum computers. These computers were initially proposed, among other reasons, to efficiently simulate and…
In this work, we propose a quantum unitary downfolding formalism based on the driven similarity renormalization group (QDSRG) that may be combined with quantum algorithms for both noisy and fault-tolerant hardware. The QDSRG is a classical…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We devise and examine two procrustean entanglement concentration schemes using Quantum Non- Demolition (QND) interaction Hamiltonians in the continuous variable regime, applicable for light, for atomic ensembles or in a hybrid setting. We…
We present an approach to simulating quantum computation based on a classical model that directly imitates discrete quantum systems. Qubits are represented as harmonic functions in a 2D vector space. Multiplication of qubit representations…
High-fidelity quantum simulations demand hardware-software co-design architectures, which are crucial for adapting to complex problems such as strongly correlated dynamics in condensed matter. By leveraging co-design strategies, we can…
We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for obtaining only a few selected excitation…
We describe a quantum computer based on electrons supported by a helium film and localized laterally by small electrodes just under the helium surface. Each qubit is made of combinations of the ground and first excited state of an electron…
Building on recent advances in quantum algorithms which measure and reuse qubits and in efficient classical simulation leveraging projective measurements, we extend these frameworks to real-time dynamics of quantum many-body systems…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
To gain deeper insight into the dynamics of complex quantum systems we need a quantum leap in computer simulations. We can not translate quantum behaviour arising with superposition states or entanglement efficiently into the classical…
We present OBDF-SQD, a hybrid quantum-classical method that combines one-body downfolding~(OBDF) based on one-body M\o{}ller--Plesset second-order perturbation theory (OBMP2) with sample-based quantum diagonalization~(SQD) for use in…
Systems of interacting quantum spins show a rich spectrum of quantum phases and display interesting many-body dynamics. Computing characteristics of even small systems on conventional computers poses significant challenges. A quantum…