Related papers: Towards Compact Wavefunctions from Quantum-Selecte…
Decoherence, resulting from unwanted interaction between a qubit and its environment, poses a serious challenge towards the development of quantum technologies. Recently, researchers have started analysing how real-time Hamiltonian learning…
Feedback-based quantum algorithms have recently emerged as potential methods for approximating the ground states of Hamiltonians. One such algorithm, the feedback-based algorithm for quantum optimization (FALQON), is specifically designed…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
We introduce a novel approach for estimating the spectrum of quantum many-body Hamiltonians, and more generally, of Hermitian operators, using quantum time evolution. In our approach we are evolving a maximally mixed state under the…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…
The technology of Quantum Computing (QC) is continuously evolving, as researchers explore new technologies and the public gains access to quantum computers with an increasing number of qubits. In addition, the research community and…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
We present a scalable framework for accurately modeling many-body interactions in surface-code quantum processor units (QPUs). Combining a concise diagrammatic formalism with high-precision numerical methods, our approach efficiently…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
The concept of machine learning configuration interaction (MLCI) [J. Chem. Theory Comput. 2018, 14, 5739], where an artificial neural network (ANN) learns on the fly to select important configurations, is further developed so that accurate…
During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
We propose a new variational quantum algorithm, which we refer to as TIMES-ADAPT, that prepares time-evolved states in a low-energy or symmetric subspace of a time-independent Hamiltonian on a quantum computer. Using a specially trained…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
Many optimally scaling quantum simulation algorithms employ controlled time evolution of the Hamiltonian, which is typically the major bottleneck for their efficient implementation. This work establishes a compression protocol for encoding…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming…