Related papers: RCCPAC: A parallel relativistic coupled-cluster pr…
We present new version of previously published Fortran and C programs for solving the Gross-Pitaevskii equation for a Bose-Einstein condensate with contact interaction in one, two and three spatial dimensions in imaginary and real time,…
We present an approach to derive effective shell-model interactions from microscopic nuclear forces. The similarity-transformed coupled-cluster Hamiltonian decouples the single-reference state of a closed-shell nucleus and provides us with…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
We explore the preparation of specific nuclear states on gate-based quantum hardware using variational algorithms. Large scale classical diagonalization of the nuclear shell model have reached sizes of $10^9 - 10^{10}$ basis states, but are…
We consider the implementation of a parallel Monte Carlo code for high-performance simulations on PC clusters with MPI. We carry out tests of speedup and efficiency. The code is used for numerical simulations of pure SU(2) lattice gauge…
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16…
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…
A three-dimensional, parallelized implementation of the electromagnetic relativistic moment implicit particle-in-cell method in Cartesian geometry (Noguchi et. al., 2007) is presented. Particular care was taken to keep the C++11 codebase…
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The…
We provide here a set of three OpenMP parallelized FORTRAN 90/95 programs to compute the ground states and the dynamics of trapped spin-2 Bose-Einstein condensates (BECs) with anisotropic spin-orbit (SO) coupling by solving a set of five…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
In this paper, we propose a low-rank representation with symmetric constraint (LRRSC) method for robust subspace clustering. Given a collection of data points approximately drawn from multiple subspaces, the proposed technique can…
Modern atomic physics applications in science and technology pose ever higher demands on the precision of computations of properties of atoms and ions. Especially challenging is the modeling of electronic correlations within the…
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian point-group symmetry and the use of the…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
We present a quantum algorithm for solving algebraic Riccati equations, with applications to quantum-chemical random-phase approximation (RPA) and higher-order RPA theories. Our method block-encodes stabilizing Riccati solutions via Riesz…
We tackle the challenge of estimating grouping structures and factor loadings in asset pricing models, where traditional regressions struggle due to sparse data and high noise. Existing approaches, such as those using fused penalties and…
We present the spectral analysis of a one-dimensional Hubbard model with a parabolic potential, using a real-space cluster perturbation theory (rCPT) designed to study spatially inhomogeneous electron systems with strong correlation. It is…
A new Quantum Monte-Carlo (QMC) approach is proposed to investigate low-lying states of nuclei within the shell model. The formalism relies on a variational symmetry-restored wave-function to guide the underlying Brownian motion. Sign/phase…