Related papers: Coupled cluster method tailored with quantum compu…
Quantum computers are now on the brink of outperforming their classical counterparts. One way to demonstrate the advantage of quantum computation is through quantum random sampling performed on quantum computing devices. However, existing…
Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near-term. In this…
We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ans\"atze which are used to variationally solve the electronic structure problem on quantum computers. A brief history of coupled cluster (CC) methods is provided,…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
This article introduces a novel approach to perform the simulation of a single qubit quantum algorithm using laser beams. Leveraging the polarization states of photonic qubits, and inspired by variational quantum eigensolvers, we develop a…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in…
NP-hard optimization problems scale very rapidly with problem size, becoming unsolvable with brute force methods, even with supercomputing resources. Typically, such problems have been approximated with heuristics. However, these methods…
Quantum computing (QC) has gained popularity due to its unique capabilities that are quite different from that of classical computers in terms of speed and methods of operations. This paper proposes hybrid models and methods that…
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear…
We investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited states. We find that the theory is highly resilient to…
Quantum computation appears to offer significant advantages over classical computation and this has generated a tremendous interest in the field. In this thesis we consider the application of quantum computers to scientific computing and…
A cluster state cannot be a unique ground state of a two-body interacting Hamiltonian. Here, we propose the creation of a cluster state of logical qubits encoded in spin-1/2 particles by adiabatically weakening two-body interactions. The…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
We present a method of concatenated quantum error correction in which improved classical processing is used with existing quantum codes and fault-tolerant circuits to more reliably correct errors. Rather than correcting each level of a…