Related papers: Accelerating Eigenvalue Computation for Nuclear St…
We introduce an algorithm that can be used to perform stochastic perturbation theory (sPT) to correct any non-linearly parametrized wavefunction that can be optimized using orbital space Variational Monte Carlo (VMC). Although the…
Quantum computing is one of the most promising technologies of the near future, and the simulation of quantum many-body systems is a natural application. In this work, we present classical simulations of the ground states of light atomic…
A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid-…
Incremental Potential Contact (IPC) guarantees intersection-free simulation but suffers from high computational costs due to the expensive Hessian assembly and linear solves required by Newton's method. While Preconditioned Nonlinear…
Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel…
The advent of quantum computing necessitates the transition of worldwide cryptosystems to post-quantum cryptography (PQC), which is founded upon the problem of finding short vectors in high-dimensional structured lattices. It is assumed…
We present a novel, computationally efficient approach to accelerate quantum optimal control calculations of large multi-qubit systems used in a variety of quantum computing applications. By leveraging the intrinsic symmetry of finite…
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
We propose a quantum algorithm for inferring the molecular nuclear spin Hamiltonian from time-resolved measurements of spin-spin correlators, which can be obtained via nuclear magnetic resonance (NMR). We focus on learning the anisotropic…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of the Baker-Campbell-Hausdorff (BCH)…
This paper proposes a probabilistic model of subspaces based on the probabilistic principal component analysis (PCA). Given a sample of vectors in the embedding space -- commonly known as a snapshot matrix -- this method uses quantities…
The computational cost of quantum algorithms for physics and chemistry is closely linked to the spectrum of the Hamiltonian, a property that manifests in the necessary rescaling of its eigenvalues. The typical approach of using the 1-norm…
In applications of linear algebra including nuclear physics and structural dynamics, there is a need to deal with uncertainty in the matrices. We focus on matrices that depend on a set of parameters $\omega$ and we are interested in the…
We present a pedagogical introduction to the In-Medium Similarity Renormalization Group (IM-SRG) framework for ab initio calculations of nuclei. The IM-SRG performs continuous unitary transformations of the nuclear many-body Hamiltonian in…
Background: Ab initio many-body methods whose numerical cost scales polynomially with the number of particles have been developed over the past fifteen years to tackle closed-shell mid-mass nuclei. Open-shell nuclei have been further…
Such problems as computation of spectra of spin chains and vibrational spectra of molecules can be written as high-dimensional eigenvalue problems, i.e., when the eigenvector can be naturally represented as a multidimensional tensor. Tensor…
The paper describes several efficient parallel implementations of the one-sided hyperbolic Jacobi-type algorithm for computing eigenvalues and eigenvectors of Hermitian matrices. By appropriate blocking of the algorithms an almost ideal…
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the "minimal corrections" to a reference-set of PACs necessary…
We develop and analyze a fault-tolerant quantum algorithm for computing $n$-th order response properties necessary for analysis of non-linear spectroscopies of molecular and condensed phase systems. We use a semi-classical description in…