Related papers: Digital quantum simulation of strong correlation e…
The state-of-the-art quantum computing hardware has entered the noisy intermediate-scale quantum (NISQ) era. Having been constrained by the limited number of qubits and shallow circuit depth, NISQ devices have nevertheless demonstrated the…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
Quantum processing units boost entanglement at the level of hardware and enable physical simulations of highly correlated electron states in molecules and intermolecular chemical bonds. The variational quantum eigensolver provides a…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
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…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method…
Quantum computers are a highly promising tool for efficiently simulating quantum many-body systems. The preparation of their eigenstates is of particular interest and can be addressed, e.g., by quantum phase estimation algorithms. The…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
We propose a qubit efficient scheme to study ground state properties of quantum many-body systems on near-term noisy intermediate scale quantum computers. One can obtain a tensor network representation of the ground state using a number of…
Iterative phase estimation has long been used in quantum computing to estimate Hamiltonian eigenvalues. This is done by applying many repetitions of the same fundamental simulation circuit to an initial state, and using statistical…
Current quantum simulators suffer from multiple limitations such as short coherence time, noisy operations, faulty readout and restricted qubit connectivity in some platforms. Variational quantum algorithms are the most promising approach…
The negative hydrogen ion is the first three body quantum problem whose ground state energy is calculated using the `Chandrasekhar Wavefunction' that accounts for the electron-electron correlation. Solving multi-body systems is a daunting…
Determining the energy gap in a quantum many-body system is critical to understanding its behavior and is important in quantum chemistry and condensed matter physics. The challenge of determining the energy gap requires identifying both the…
Eigenstate preparation is ubiquitous in quantum computing, and a standard approach for generating the lowest-energy states of a given system is by employing adiabatic state preparation (ASP). In the present work, we investigate a…
The variational quantum eigensolver is one of the most promising algorithms for near-term quantum computers. It has the potential to solve quantum chemistry problems involving strongly correlated electrons, which are otherwise difficult to…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…
The accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy intermediate scale quantum computer (NISQ)…