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Quantum computing can enable a variety of breakthroughs in research and industry in the future. Although some quantum algorithms already exist that show a theoretical speedup compared to the best known classical algorithms, the…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
We describe a quantum algorithm for preparing states that encode solutions of non-homogeneous linear partial differential equations. The algorithm is a continuous-variable version of matrix inversion: it efficiently inverts differential…
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…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
From the onset of fundamental statistical mechanical constructs formulated in the late 19th century, alchemical free-energy methods slowly emerged and transitioned to become operational tools of biomolecular simulation applicable to a wide…
Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems. Despite the rapid development of quantum hardware, experimental…
Quantum algorithms are promising candidates for the enhancement of computational efficiency for a variety of computational tasks, allowing for the numerical study of physical systems intractable to classical computers. In the Noisy…
In this paper we develop a quantum algorithm to realize finite temperature simulation on a quantum computer. As quantum computers use real-time evolution we did not use the imaginary time methods popular on classical algorithms. Instead, we…
Recent developments in quantum hardware indicate that systems featuring more than 50 physical qubits are within reach. At this scale, classical simulation will no longer be feasible and there is a possibility that such quantum devices may…
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific…
Quantum computing, leveraging quantum phenomena like superposition and entanglement, is emerging as a transformative force in computing technology, promising unparalleled computational speed and efficiency crucial for engineering…
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.…
Accurately predicting protein-ligand binding free energies (BFEs) remains a central challenge in drug discovery, particularly because the most reliable methods, such as free energy perturbation (FEP), are computationally intensive and…
Variational quantum algorithms (VQAs) represent a promising approach to utilizing current quantum computing infrastructures. VQAs are based on a parameterized quantum circuit optimized in a closed loop via a classical algorithm. This hybrid…
Quantum computing can provide speedups in solving many problems as the evolution of a quantum system is described by a unitary operator in an exponentially large Hilbert space. Such unitary operators change the phase of their eigenstates…
We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, H$_2$O, and hydrogen cyanide, HCN. The work aims to benchmark…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage, namely a significant (in some cases exponential) speed-up…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…