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The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the…
We describe a method for obtaining the scattering matrix for nuclear or chemical reactions on a finite lattice. Aside from the preparation of the initial and final states as wave packets, the only other operation required is unitary time…
Classical simulations of quantum circuits play a vital role in the development of quantum computers and for taking the temperature of the field. Here, we classically simulate various physically-motivated circuits using 2D tensor network…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
Recently, tremendous progress has been made in the field of quantum science and technologies: different platforms for quantum simulation as well as quantum computing, ranging from superconducting qubits to neutral atoms, are starting to…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Computational modeling of cellular systems, where reactants are governed by biochemical equations and physical representations, requires extensive classical computing resources. These limitations significantly constrain the system size and…
Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering…
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
Understanding how interacting particles approach thermal equilibrium is a major challenge of quantum simulators. Unlocking the full potential of such systems toward this goal requires flexible initial state preparation, precise time…
For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to high accuracy. Due to the large number of intermediates present…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
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…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…
We develop and demonstrate methods for simulating the scattering of particle wave packets in the interacting Thirring model on digital quantum computers, with hardware implementations on up to 80 qubits. We identify low-entanglement time…
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…