Related papers: QREChem: Quantum Resource Estimation Software for …
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)…
Quantum computing has made considerable progress in recent years in both software and hardware. But to unlock the power of quantum computers in solving problems that cannot be efficiently solved classically, quantum computing at scale is…
Quantum computing promises the ability to compute properties of quantum systems exponentially faster than classical computers. Quantum advantage is achieved when a practical problem is solved more efficiently on a quantum computer than on a…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…
Quantum computing promises revolutionary advances in modeling materials and molecules. However, the up-to-date runtime estimates for utility-scale applications on certain quantum hardware systems are in the order of years rendering quantum…
As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One…
Reliable resource estimation and benchmarking of quantum algorithms is a critical component of the development cycle of viable quantum applications for quantum computers of all sizes. Determining critical resource bottlenecks in algorithms,…
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…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
Quantum chemistry is envisioned as an early and disruptive application for quantum computers. Yet, closer scrutiny of the proposed algorithms shows that there are considerable difficulties along the way. Here, we propose two criteria for…
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using…
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…
Quantum phase estimation is a core task in quantum technologies ranging from metrology to quantum computing, where it appears as a key subroutine in various algorithms. Here, we quantitatively connect the performance of phase estimation…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant quantum computers (EFTQCs) in the context of models of their implementations on a surface code architecture. We estimate the logical and physical…