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We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using…
Matrix Product States (MPS) and Projected Entangled Pair States (PEPS) are powerful analytical and numerical tools to assess quantum many-body systems in one and higher dimensions, respectively. While MPS are comprehensively understood, in…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We show results from the Coherent CAPTAIN Mills (CCM) 2019 engineering run which begin to constrain regions of parameter space for axion-like particles (ALPs) produced in electromagnetic particle showers in an 800 MeV proton beam dump, and…
Posterior predictive p-values (ppps) have become popular tools for Bayesian model assessment, being general-purpose and easy to use. However, interpretation can be difficult because their distribution is not uniform under the hypothesis…
For many physical quantities, theory supplies weak- and strong-coupling expansions of the types $\sum a_n \alpha ^n$ and $ \alpha ^p\sum b_n (\alpha^{-2/q) ^n$, respectively. Either or both of these may have a zero radius of convergence. We…
Using numerical Real Space Renormalisation Group methods as well as Stochastic Series Expansions Quantum Monte Carlo simulations a generic model of diluted spin-1/2 impurities interacting at long distances is investigated. Such a model…
Correlation-driven phenomena in molecular periodic systems are challenging to predict computationally not only because such systems are periodically infinite but also because they are typically strongly correlated. Here we generalize the…
Tensor network states are used extensively as a mathematically convenient description of physically relevant states of many-body quantum systems. Those built on regular lattices, i.e. matrix product states (MPS) in dimension 1 and projected…
We investigate the influence of the electron-phonon coupling in the one-dimensional spinless Holstein model at half-filling using both a recently developed projector-based renormalization method (PRM) and an refined exact diagonalization…
In this paper, we propose a machine learning model for sparse pairwise comparison matrices (PCMs), combining classical PCM approaches with graph-based learning techniques. Numerical results are provided to demonstrate the effectiveness and…
The axion-like particle (ALP) is one of the best motivated particles beyond the Standard Model (SM). We explore the possibility of detecting the couplings of ALP with leptons via three-lepton final state processes $e^- p \to e^- j a~(a \to…
We consider the possibility of looking for CP-mixing effects in two-Higgs doublet models (and particularly in the MSSM) by studying the lineshape of the CP-even (H) and CP-odd (A) neutral scalars. In most cases H and A come quite degenerate…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order…
Inspired by the recent work by Dietrich et al., substantiating validity of the adiabatic assumption in coupled-channel calculations, we explore the possibility of generalizing a global spherical optical model potential (OMP) to make it…
We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration…
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as $O(N^5)$ for local energy evaluation by treating the Coupled Cluster Singles and Doubles (CCSD) trial wavefunctions…