Related papers: Hyperfine Coupling Constants on Quantum Computers:…
Application of multiple rounds of Quantum Error Correction (QEC) is an essential milestone towards the construction of scalable quantum information processing devices. However, experimental realizations of it are still in their infancy. The…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
In a quantum computer the hardware and software are intrinsically connected because the quantum Hamiltonian (or more precisely its time development) is the code that runs the computer. We demonstrate this subtle and crucial relationship by…
Quantum computers can efficiently simulate highly entangled quantum systems, offering a solution to challenges facing classical simulation of Quantum Field Theories (QFTs). This paper presents an alternative to traditional methods for…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
Quantum computing applications in the noisy intermediate-scale quantum (NISQ) era require algorithms that can generate shallower circuits feasible for today's quantum systems. This is particularly challenging for quantum chemistry…
There is a pressing need for more accurate computational simulations of the opto-electronic properties of defects in materials to aid in the development of quantum sensing platforms. In this work, we explore how quantum computers could be…
We introduce an adaptable and modular hybrid architecture designed for fault-tolerant quantum computing. It combines quantum emitters and linear-optical entangling gates to leverage the strength of both matter-based and photonic-based…
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 implementation of practical error correction protocols is essential for deployment of quantum information technologies. Ways of exploiting high-spin nuclei, which have multi-level quantum resources, have attracted interest in this…
Quantum computing has been increasingly applied in nuclear physics. In this work, we combine quantum computing with the complex scaling method to address the resonance problem. Due to the non-Hermiticity introduced by complex scaling,…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
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…
We present a blueprint for building a fault-tolerant quantum computer using the spin states of electrons on the surface of liquid helium. We propose to use ferromagnetic micropillars to trap single electrons on top of them and to generate a…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
$\textit{Ab initio}$ calculations of the parallel component of the magnetic dipole hyperfine structure (HFS) constant have been carried out for hydroxyl radical isotopologues ($^{16,17}$OH(D)) over the internuclear distance range $R \in…
Accurate ground-state calculations on noisy quantum computers are fundamentally limited by restricted ansatz expressivity and unavoidable hardware errors. We introduce a hybrid-quantum classical framework that simultaneously addresses these…
Quantum chemistry provides key applications for near-term quantum computing, but these are greatly complicated by the presence of noise. In this work we present an efficient ansatz for the computation of two-electron atoms and molecules…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…