Related papers: Direct computation of the quantum partition functi…
We establish efficient algorithms for weakly-interacting quantum spin systems at arbitrary temperature. In particular, we obtain a fully polynomial-time approximation scheme for the partition function and an efficient approximate sampling…
We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the…
We present an algorithm for projecting superoperators onto the set of completely positive, trace-preserving maps. When combined with gradient descent of a cost function, the procedure results in an algorithm for quantum process tomography:…
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems.…
Quantum process tomography (QPT), where a quantum channel is reconstructed through the analysis of repeated quantum measurements, is an important tool for validating the operation of a quantum processor. We detail the combined use of an…
The Feynman path integral has revolutionized modern approaches to quantum physics. Although the path integral formalism has proven very successful and spawned several approximation schemes, the direct evaluation of real-time path integrals…
We propose an estimation method for quantum measurement tomography (QMT) based on semidefinite programming (SDP), and discuss how it may be employed to detect experimental imperfections, such as shot noise and/or faulty preparation of the…
The Feynman path integral representation of quantum theory is used in a non--parametric Bayesian approach to determine quantum potentials from measurements on a canonical ensemble. This representation allows to study explicitly the…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
Quantum state preparation is a fundamental primitive in quantum algorithms for encoding classical data into quantum amplitudes. We compare the cost of preparing general $n$-qubit states with real amplitudes using two common paradigms:…
It is apparent to anyone who thinks about it that, to a large degree, the basic concepts of Newtonian physics are quite intuitive, but quantum mechanics is not. My purpose in this talk is to introduce you to a new, much more intuitive way…
We study a graph partitioning problem motivated by the simulation of the physical movement of multi-body systems on an atomistic level, where the forces are calculated from a quantum mechanical description of the electrons. Several advanced…
In order to find the outcome probabilities of quantum mechanical systems like the optical networks underlying Boson sampling, it is necessary to be able to compute the permanents of unitary matrices, a computationally hard task. Here we…
This paper aims to implement and evaluate the performance of quantum computing on solving combinatorial optimization problems arising from the operations of the power grid. To this end, we construct a novel mixed integer conic programming…
This paper proposes a numerical method using neural networks to solve the path integral problem in quantum mechanics for arbitrary potentials. The method is based on a radial basis function expansion of the interaction term that appears in…
Compilation optimizes quantum algorithms performances on real-world quantum computers. To date, it is performed via classical optimization strategies. We introduce a class of quantum algorithms to perform compilation via quantum computers,…
We derive two path integral estimators for the derivative of the quantum mechanical potential of mean force (PMF), which may be numerically integrated to yield the PMF. For the first estimator, we perform the differentiation on the exact…
Most recently, path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of identical bosons and fermions by B. Hirshberg et al.. In this work, we demonstrate that PIMD can be developed to calculate…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…