Related papers: RCCPAC: A parallel relativistic coupled-cluster pr…
This paper proposes an efficient parallelised computation of field/circuit coupled systems co-simulated with the Waveform Relaxation (WR) technique. The main idea of the introduced approach lies in application of the parallel-in-time method…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower level coupled cluster model. In order to treat large…
Relativistic strongly magnetized plasmas are produced in laboratories thanks to state-of-the-art laser technology but can naturally be found around compact objects such as neutron stars and black holes. Detailed studies of the behaviour of…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
Non-unitary theories are commonly seen in the classical simulations of quantum systems. Among these theories, the method of moments of coupled-cluster equations (MMCCs) and the ensuing classes of the renormalized coupled-cluster (CC)…
We report the general implementation of the relativistic equation-of-motion coupled-cluster method to calculate double ionization spectra (DI-EOMCC) of atomic and molecular systems. As a first application, this method is employed to…
We extend the spherical coupled-cluster ab initio method for open-shell nuclei where two nucleons are removed from a shell subclosure. Following the recent implementation of the two-particle attached approach [Phys. Rev.C 110 (2024) 4,…
A recently developed theory for eliminating decoherence and design constraints in quantum computers, ``encoded recoupling and decoupling'', is shown to be fully compatible with a promising proposal for an architecture enabling scalable…
The Hamiltonian eigenvalue problem for bound states of a quantum field theory is formulated in terms of Dirac's light-front coordinates and then approximated by the exponential-operator technique of the standard coupled-cluster method. This…
The Gyrokinetic Toroidal Code at Princeton (GTC-P) is a highly scalable and portable particle-in-cell (PIC) code. It solves the 5D Vlasov-Poisson equation featuring efficient utilization of modern parallel computer architectures at the…
We describe a compilation strategy for Variational Quantum Eigensolver (VQE) algorithms which use the Unitary Coupled Cluster (UCC) ansatz, designed to reduce circuit depth and gate count. This is achieved by partitioning Pauli exponential…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more…
We develop a method to entangle neutral atoms using cold controlled collisions. We analyze this method in two particular set-ups: optical lattices and magnetic micro-traps. Both offer the possibility of performing certain multi-particle…
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…