Related papers: An O(N) Method for Rapidly Computing Periodic Pote…
The preparation of Hamiltonian eigenstates is essential for many applications in quantum computing; the efficiency with which this can be done is of key interest. A canonical approach exploits the quantum phase estimation (QPE) algorithm.…
The oscillator representation method is presented and used to calculate the energy spectra for a superposition of Coulomb and power-law potentials and for Coulomb and Yukawa potentials. The method provides an efficient way to obtain…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
This paper extends the quantum search class of algorithms to the multiple solution case. It is shown that, like the basic search algorithm, these too can be represented as a rotation in an appropriately defined two dimensional vector space.…
We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloading Ewald summation, the evaluation of long-range two-body…
Following the seminal work of Nesterov, accelerated optimization methods have been used to powerfully boost the performance of first-order, gradient-based parameter estimation in scenarios where second-order optimization strategies are…
Based on a previously developed recursive approach for calculating the short-time expansion of the propagator for systems with time-independent potentials and its time-dependent generalization for simple single-particle systems, in this…
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms,…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order M{\o}ller-Plesset perturbation theory (MP2). The convergence of the electronic…
Leveraging matrix sparsity has proven a fruitful strategy for accelerating quantum chemical calculations. Here we present the hierarchical SOS-MP2 algorithm, which uses hierarchical matrix ($\mathcal{H}^{2}$) compression of the electron…
We study the Complex Absorbing Potential (CAP) Method in computing quantum resonances of width $c(h) = O(h^N)$, $N\gg1$. We show that up to $h^{-M}\sqrt{c(h)} +\Oh$ error, $M\gg1$, resonances are perturbed eigenvalues of the CAP Hamiltonian…
We propose a fault-tolerant quantum computation scheme that is broadly applicable to quantum low-density parity-check (qLDPC) codes. The scheme achieves constant qubit overhead and a time overhead of $O(d^{a+o(1)})$ for any $[[n,k,d]]$…
We give an algorithm to compute $N$ steps of a convolution quadrature approximation to a continuous temporal convolution using only $O(N \log N)$ multiplications and $O(\log N)$ active memory. The method does not require evaluations of the…
Anderson acceleration (AA) is a technique for accelerating the convergence of fixed-point iterations. In this paper, we apply AA to a sequence of functions and modify the norm in its internal optimization problem to the $\mathcal{H}^{-s}$…
This paper presents an accelerated quadrature scheme for the evaluation of layer potentials in three dimensions. Our scheme combines a generic, high order quadrature method for singular kernels called Quadrature by Expansion (QBX) with a…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
Fast convergent, accurate, computationally efficient, parallelizable, and robust matrix inversion and parameter estimation algorithms are required in many time-critical and accuracy-critical applications such as system identification,…
Estimating the volume of a convex body is a central problem in convex geometry and can be viewed as a continuous version of counting. We present a quantum algorithm that estimates the volume of an $n$-dimensional convex body within…
The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with a formally complete basis set. Since the development of any interatomic potential requires a careful selection of training…