Related papers: Stochastic tensor contraction for quantum chemistr…
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elements of randomness and determinism, our algorithm achieves a…
Quantum technologies offer a promising route to the efficient sampling and analysis of stochastic processes, with potential applications across the sciences. Such quantum advantages rely on the preparation of a quantum sample state of the…
Classical simulation of quantum computation is necessary for studying the numerical behavior of quantum algorithms, as there does not yet exist a large viable quantum computer on which to perform numerical tests. Tensor network (TN)…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
The treatment of high-dimensional problems such as the Schr\"odinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high-dimensional optimization…
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing…
The continuous time stochastic process is a mainstream mathematical instrument modeling the random world with a wide range of applications involving finance, statistics, physics, and time series analysis, while the simulation and analysis…
Many complex chemical problems encoded in terms of physics-based models become computationally intractable for traditional numerical approaches due to their unfavourable scaling with increasing molecular size. Tensor decomposition…
Tensor networks represent the state-of-the-art in computational methods across many disciplines, including the classical simulation of quantum many-body systems and quantum circuits. Several applications of current interest give rise to…
Perturbation theory is an important technique for reducing computational cost and providing physical insights in simulating quantum systems with classical computers. Here, we provide a quantum algorithm to obtain perturbative energies on…
In the tensor-network framework, the expectation values of two-dimensional quantum states are evaluated by contracting a double-layer tensor network constructed from initial and final tensor-network states. The computational cost of…
Quantum state tomography (QST) is a fundamental technique for estimating the state of a quantum system from measured data and plays a crucial role in evaluating the performance of quantum devices. However, standard estimation methods become…
We introduce the concept of selective quantum state tomography or SQST, a tomographic scheme that enables a user to estimate arbitrary elements of an unknown quantum state using a fixed measurement record. We demonstrate how this may be…
In scientific fields such as quantum computing, physics, chemistry, and machine learning, high dimensional data are typically represented using sparse tensors. Tensor contraction is a popular operation on tensors to exploit meaning or alter…
Tensor network contraction is a fundamental mathematical operation that generalizes the dot product and matrix multiplication. It finds applications in numerous domains, such as database systems, graph theory, machine learning, probability…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
The Schmidt decomposition is the go-to tool for measuring bipartite entanglement of pure quantum states. Similarly, it is possible to study the entangling features of a quantum operation using its operator-Schmidt, or tensor product…
Quantum state tomography is a powerful, but resource-intensive, general solution for numerous quantum information processing tasks. This motivates the design of robust tomography procedures that use relevant resources as sparingly as…