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The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
How much energy does a quantum computer consume? Are they more efficient than their classical counterparts? In this work, we make a step towards answering these questions. We define the energy efficiency of a quantum computer as the ratio…
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…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Characterizing quantum phases-of-matter at finite-temperature is essential for understanding complex materials and large-scale thermodynamic phenomena. Here, we develop algorithmic protocols for simulating quantum thermodynamics on quantum…
We adapt the robust phase estimation algorithm to the evaluation of energy differences between two eigenstates using a quantum computer. This approach does not require controlled unitaries between auxiliary and system registers or even a…
This thesis deals with the problematics of the scalability of fault-tolerant quantum computing. This question is studied under the angle of estimating the resources needed to set up such computers. What we call a resource is, in principle,…
Fluctuation relations allow for the computation of equilibrium properties, like free energy, from an ensemble of non-equilibrium dynamics simulations. Computing them for quantum systems, however, can be difficult, as performing dynamic…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
The absolute free energy -- or partition function, equivalently -- of a molecule can be estimated computationally using a suitable reference system. Here, we demonstrate a practical method for staging such calculations by growing a molecule…
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…
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
A quantum thermodynamic system is described by a Hamiltonian and a list of conserved, non-commuting charges, and a fundamental goal is to determine the minimum energy of the system subject to constraints on the charges. Recently, [Liu et…
We introduce two kinds of quantum algorithms to explore microcanonical and canonical properties of many-body systems. The first one is a hybrid quantum algorithm that, given an efficiently preparable state, computes expectation values in a…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
The purpose of this paper is to explore the applications of quantum computing to energy systems optimization problems and discuss some of the challenges faced by quantum computers with techniques to overcome them. The basic concepts…