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Machine learning interatomic potentials (MLIPs) enable efficient modeling of molecular interactions with quantum mechanical (QM) accuracy. However, constructing robust and representative training datasets that capture subtle,…
In the field of machine learning there is a growing interest towards more robust and generalizable algorithms. This is for example important to bridge the gap between the environment in which the training data was collected and the…
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
Representing a strongly interacting multi-particle wave function in a finite product basis leads to errors. Simple rescaling of the contact interaction can preserve the low-lying energy spectrum and long-wavelength structure of wave…
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and…
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The method employs the unitary coupled cluster…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
We measure multi-time correlation functions of a set of Pauli operators on a two-level system, which can be used to retrieve its associated linear response functions. The two-level system is an effective spin constructed from the nuclear…
In a reaction to excite the resonant state followed by the sequential cluster-decay, the in-plane angular correlation method is usually applied to determine the spin of the mother nucleus. However, the correlation pattern exhibited in a…
An improved unified formulation based on the effective field theory is introduced for a spin-1 Ising model with nearest neighbor interactions with arbitrary coordination number z. Present formulation is capable of calculating all the…
High accuracy Monte Carlo simulation results for 1024*1024 Ising system with ferromagnetic impurity bonds are presented. Spin-spin correlation function at a critical point is found to be numerically very close to that of a pure system. This…
We apply a unified machine-learning framework based on Normalizing Flows (NFs) for the event-by-event reconstruction of invisible momenta and the subsequent evaluation of spin-sensitive observables in top-quark pair and dark-matter (DM)…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
By means of hybrid multi-particle collsion--particle-in-cell (MPC-PIC) simulations we study the dynamical scaling of energy and density correlations at equilibrium in moderately coupled 2D and quasi 1D plasmas. We find that the predictions…
The self-consistent random phase approximation (RPA) based on a correlated realistic nucleon-nucleon interaction is used to evaluate correlation energies in closed-shell nuclei beyond the Hartree-Fock level. The relevance of contributions…
The higher spin interaction currents for the conformally coupled scalar in $AdS_{4}$ space for both regular and irregular boundary condition corresponding to the free and interacting critical point of the boundary O(N) sigma model are…