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We study the performance of quantum annealing for systems with ground-state degeneracy by directly solving the Schr\"odinger equation for small systems and quantum Monte Carlo simulations for larger systems. The results indicate that naive…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system…
We present an efficient quantum algorithm for preparing a pure state on a quantum computer, where the quantum state corresponds to that of a molecular system with a given number $m$ of electrons occupying a given number $n$ of spin…
A numerical method for solving Schrodinger's equation based upon a Baker-Campbell-Hausdorff (BCH) expansion of the time evolution operator is presented herein. The technique manifestly preserves wavefunction norm, and it can be applied to…
Inverse Participation Ratios (IPRs) and the related Participation Entropies quantify the spread of a quantum state over a selected basis of the Hilbert space, offering insights into the equilibrium and non-equilibrium properties of the…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
We introduce quantum fluctuations into the simulated annealing process of optimization problems, aiming at faster convergence to the optimal state. Quantum fluctuations cause transitions between states and thus play the same role as thermal…
Quantum computing employs controllable interactions to perform sequences of logical gates and entire algorithms on quantum registers. This paradigm has been widely explored, e.g., for simulating dynamics of manybody systems by decomposing…
Quantum computing has emerged as a promising avenue for achieving significant speedup, particularly in large-scale PDE simulations, compared to classical computing. One of the main quantum approaches involves utilizing Hamiltonian…
Accurately solving the Schr\"odinger equation remains a central challenge in computational physics, chemistry, and materials science. Here, we propose an alternative eigenvalue problem based on a system's autocorrelation function, avoiding…
The development of novel quantum many-body computational algorithms relies on robust benchmarking. However, generating such benchmarks is often hindered by the massive computational resources required for exact diagonalization or quantum…
Particles produced in high energy collisions that are charged under one of the fundamental forces will radiate proportionally to their charge, such as photon radiation from electrons in quantum electrodynamics. At sufficiently high…
We introduce a hybrid machine-learning algorithm for designing quantum optics experiments that produce specific quantum states. Our algorithm successfully found experimental schemes to produce all 5 states we asked it to, including…
Quantum Monte Carlo methods are first-principle approaches that approximately solve the Schr\"odinger equation stochastically. As compared to traditional quantum chemistry methods, they offer important advantages such as the ability to…
Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which…
We identify and interpret the possible quantum thermal machine regimes with a transverse-field Ising model as the working substance. In general, understanding the emergence of such regimes in a many-body quantum system is challenging due to…
Many quantum algorithms can be seen as a transition from a well-defined initial quantum state of a complex quantum system, to an unknown target quantum state, corresponding to a certain eigenvalue either of the Hamiltonian or of a…
The phase diagram of strong interactions in nature at finite temperature and chemical potential remains largely unexplored theoretically due to inadequacy of Monte-Carlo-based computational techniques in overcoming a sign problem. Quantum…
The analysis of a chemical reaction along the ground state potential energy surface in conjunction with an unknown spin state is challenging because electronic states must be separately computed several times using different spin…