Related papers: C-Pol: Point charge perturbation scheme for mappin…
We develop a method based on the relativistic coupled-cluster theory to incorporate a perturbative interaction to the no-pair Dirac-Coulomb atomic Hamiltonian. The method is general and suitable to incorporate any perturbation Hamiltonian…
Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
Isolating the scattering of longitudinal weak bosons at the LHC is an important tool to probe the ElectroWeak Symmetry Breaking mechanism. Separating polarizations of $W$ and $Z$ bosons is complicated, because of non resonant contributions…
We investigate a novel approach to approximate tensor-network contraction via the exact, matrix-free decomposition of full tensor-networks. We study this method as a means to eliminate the propagation of error in the approximation of…
We study the problem of transmitting a source sample with minimum distortion over an infinite-bandwidth additive white Gaussian noise channel under an energy constraint. To that end, we construct a joint source--channel coding scheme using…
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…
The recently re-discovered multipole vector approach to understanding the harmonic decomposition of the cosmic microwave background traces its roots to Maxwell's Treatise on Electricity and Magnetism. Taking Maxwell's directional derivative…
Robust tensor CP decomposition involves decomposing a tensor into low rank and sparse components. We propose a novel non-convex iterative algorithm with guaranteed recovery. It alternates between low-rank CP decomposition through gradient…
Probing primordial curvature perturbations on small scales, beyond those accessible using cosmic microwave background (CMB) primary anisotropies and Lyman-$\alpha$ forest data, remains a major open challenge. Current constraints on the…
Polarized lepton beams are an important aspect in the design of the future 100 km-scale Circular Electron-Positron Collider (CEPC). Precision beam energy calibration using resonant depolarization, as well as longitudinally polarized…
We present nanoCMB, a minimal but accurate calculator for the unlensed CMB temperature and polarisation angular power spectra ($C_\ell^{TT}$, $C_\ell^{EE}$, $C_\ell^{TE}$) of flat $\Lambda$CDM cosmologies. Written in $\sim$1400 lines of…
We predict neutron-proton scattering cross-sections and polarization observables up to next-to-next-to-next-to leading order in a renormalization-group invariant description of the strong nucleon-nucleon interaction. Low-energy constants…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
When the sizes of photonic nanoparticles are much smaller than the excitation wavelength, their optical response can be efficiently described with a series of polarizability tensors. Here, we propose a universal method to extract the…
Theories that extend the Standard Model of particle physics often introduce new interactions that violate charge-parity (CP) symmetry. CP-violating effects within an atomic nucleus can be probed by measuring its nuclear magnetic quadrupole…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Recent papers have developed alternating least squares (ALS) methods for CP and tensor ring decomposition with a per-iteration cost which is sublinear in the number of input tensor entries for low-rank decomposition. However, the…
Canonical Polyadic (or CANDECOMP/PARAFAC, CP) decompositions (CPD) are widely applied to analyze high order tensors. Existing CPD methods use alternating least square (ALS) iterations and hence need to unfold tensors to each of the $N$…
We investigate the efficient combination of the canonical polyadic decomposition (CPD) and tensor hyper-contraction (THC) approaches. We first present a novel low-cost CPD solver which leverages a precomputed THC factorization of an…