Related papers: Interface to high-performance periodic coupled-clu…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space unitary coupled cluster (LAS-UCC) algorithm iteratively loads a…
We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two…
We propose a scheme for implementing a controlled unitary gate between two distant atoms directly communicating through a quantum transmission line. To achieve our goal, only a series of several coherent pulses are applied to the atoms. Our…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
Clustered Federated Learning (CFL) improves performance under non-IID client heterogeneity by clustering clients and training one model per cluster, thereby balancing between a global model and fully personalized models. However, most CFL…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
Given the ubiquity of lattice models in physics, it is imperative for researchers to possess robust methods for quantifying clusters on the lattice --- whether they be Ising spins or clumps of molecules. Inspired by biophysical studies, we…
Full-counting statistics (FCS) provides a powerful framework to access the statistical information of a system from the characteristic function. However, applications of FCS for generic interacting quantum systems often be hindered by the…
Coherent Ising Machines (CIMs) have emerged as a hybrid form of quantum computing devices designed to solve NP-complete problems, offering an exciting opportunity for discovering optimal solutions. Despite challenges such as susceptibility…
Quantum computing leverages the quantum resources of superposition and entanglement to efficiently solve computational problems considered intractable for classical computers. Examples include calculating molecular and nuclear structure,…
The variational quantum eigensolver is one of the most promising algorithms for near-term quantum computers. It has the potential to solve quantum chemistry problems involving strongly correlated electrons, which are otherwise difficult to…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We present a massive-parallel implementation of the resolution-of-identity (RI) coupled-cluster approach that includes single, double and perturbatively triple excitations, namely RI-CCSD(T), in the FHI-aims package for molecular systems. A…
Quantum access to arbitrary classical data encoded in unitary black-box oracles underlies interesting data-intensive quantum algorithms, such as machine learning or electronic structure simulation. The feasibility of these applications…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
We study a hardware-efficient variational quantum algorithm ansatz tailored for the trapped-ion quantum simulator, HEA-TI. We leverage programmable single-qubit rotations and global spin-spin interactions among all ions, reducing the…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…