Related papers: Tailgating quantum circuits for high-order energy …
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
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 discuss a Quantum Non-Demolition Measurement (QNDM) protocol to estimate the derivatives of a cost function with a quantum computer. %This is a key step for the implementation of variational quantum circuits. The cost function, which is…
Variational quantum algorithms dominate contemporary gate-based quantum enhanced optimisation, eigenvalue estimation and machine learning. Here we establish the quantum computational universality of variational quantum computation by…
Hamiltonian quantum gates controlled by classical electromagnetic fields form the basis of any realistic model of quantum computers. In this letter, we derive a lower bound on the field energy required to implement such gates and relate…
An important application for near-term quantum computing lies in optimization tasks, with applications ranging from quantum chemistry and drug discovery to machine learning. In many settings --- most prominently in so-called parametrized or…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential towards this end,…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
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…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
In this work, we introduce a quantum-control-inspired method for the characterization of variational quantum circuits using the rank of the dynamical Lie algebra associated with the hermitian generator(s) of the individual layers.…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
Effective low-energy theories represent powerful theoretical tools to reduce the complexity in modeling interacting quantum many-particle systems. However, common theoretical methods rely on perturbation theory, which limits their…
Solving partial differential equations for extremely large-scale systems within a feasible computation time serves in accelerating engineering developments. Quantum computing algorithms, particularly the Hamiltonian simulations, present a…
Symmetries are crucial for tailoring parametrized quantum circuits to applications, due to their capability to capture the essence of physical systems. In this work, we shift the focus away from incorporating symmetries in the circuit…
Quantum Hamiltonian Computing is a recent approach that uses quantum systems, in particular a single molecule, to perform computational tasks. Within this approach, we present explicit methods to construct logic gates using two different…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…