Related papers: Faster quantum chemistry simulations on a quantum …
In existing general-purpose architectures for surface-code-based fault-tolerant quantum computers, the cost of a quantum computation is determined by the circuit volume, i.e., the number of qubits multiplied by the number of non-Clifford…
Over the past decade, research in quantum computing has tended to fall into one of two camps: near-term intermediate scale quantum (NISQ) and fault-tolerant quantum computing (FTQC). Yet, a growing body of work has been investigating how to…
In the last decades, we have witnessed the rapid growth of Quantum Computing. In the current Noisy Intermediate-Scale Quantum (NISQ) era, the capability of a quantum machine is limited by the decoherence time, gate fidelity and the number…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
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…
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…
A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…
Quantum computing has made significant progress in recent years, attracting immense interest not only in research laboratories but also in various industries. However, the application of quantum computing to solve real-world problems is…
Quantum simulation, fundamental in quantum algorithm design, extends far beyond its foundational roots, powering diverse quantum computing applications. However, optimizing the compilation of quantum Hamiltonian simulation poses significant…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
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…
Quantum computing is a promising paradigm that may overcome the current computational power bottlenecks. The increasing maturity of quantum processors provides more possibilities for the development and implementation of quantum algorithms.…
With the rapid progress in quantum hardware and software, the need for verification of quantum systems becomes increasingly crucial. While model checking is a dominant and very successful technique for verifying classical systems, its…
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…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…