相关论文: A Jastrow-type decomposition in quantum chemistry …
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
The factorized form of unitary coupled cluster theory (UCC) is a promising wave-function ansatz for the variational quantum eigensolver algorithm. Here, we present a quantum inspired algorithm for UCC based on an exact operator identity for…
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…
Contents 1. Creation and annihilation operators for the system of indistinguishable particles 1.1 The permutation group and the states of a system of indistinguishable particles 1.2 Dimension of the Hilbert space of a system of…
A Jastrow--Gutzwiller operator adds many-body correlations to a quantum state. However, the operator is non-unitary, making it difficult to implement directly on a quantum computer. We present a novel implementation of the…
We present an improved formalism for quantum Monte Carlo calculations of energy derivatives and properties (e.g. the interatomic forces), with a multideterminant Jastrow-Slater function. As a function of the number $N_e$ of Slater…
The Difference-of-Gaussian (DoG) is a widely used operator across applications, including image processing (feature and edge detection), quantum machine learning, and finite-difference methods (approximations of the Laplacian-of-Gaussian).…
Efficiently calculating the low-lying eigenvalues of Hamiltonians, written as sums of Pauli operators, is a fundamental challenge in quantum computing. While various methods have been proposed to reduce the complexity of quantum circuits…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
We introduce a multicomponent unitary coupled cluster framework for quantum simulations of molecular systems that incorporate both electronic and nuclear quantum effects beyond the Born-Oppenheimer approximation. Using the…
We present a novel specialization of the variational Monte Carlo linear method for the optimization of the recently introduced cluster Jastrow antisymmetric geminal power ansatz, achieving a lower-order polynomial cost scaling than would be…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
Due to their non-iterative nature, fixed Unitary Coupled-Cluster (UCC) ans\"atze are attractive for performing quantum chemistry Variational Quantum Eigensolver (VQE) computations as they avoid pre-circuit measurements on a quantum…
Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…
Suzuki-Trotter decompositions of exponential operators like $\exp(Ht)$ are required in almost every branch of numerical physics. Often the exponent under consideration has to be split into more than two operators $H=\sum_k A_k$, for…
The variational quantum eigensolver (VQE) algorithm recently became a popular method to compute quantum chemical properties of molecules on noisy intermediate scale quantum (NISQ) devices. In order to avoid noise accumulation from the NISQ…
Trotter product formulas constitute a cornerstone quantum Hamiltonian simulation technique. However, the efficient implementation of Hamiltonian evolution of nested commutators remains an under explored area. In this work, we construct…
We develop theoretical methods for the implementation of creation and destruction operators in separate registers of a quantum computer, allowing for a transparent and dynamical creation and destruction of particle modes in second…