Related papers: The Conundrum of Diffuse Basis Sets: A Blessing fo…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
We derive a minimal basis of kernels furnishing the perturbative expansion of the density contrast and velocity divergence in powers of the initial density field that is applicable to cosmological models with arbitrary expansion history,…
We present a single-scattering formalism for incoherent resonant light scattering by dilute quantum gas systems such as the atomic-trap Bose-Einstein condensates. We show that resonant scattering gives access to more information than the…
Discrete state space diffusion models have shown significant advantages in applications involving discrete data, such as text and image generation. It has also been observed that their performance is highly sensitive to the choice of rate…
The static diffraction intensity distribution from large material system conceived as perfectly homogeneous system made inhomogeneous, though substitution of groups of atoms, small particles, by other groups of atoms, is explicitly…
This paper proposes a new approach to address the problem of unmeasured confounding in spatial designs. Spatial confounding occurs when some confounding variables are unobserved and not included in the model, leading to distorted…
Decoherence describes the tendency of quantum sub-systems to dynamically lose their quantum character. This happens when the quantum sub-system of interest interacts and becomes entangled with an environment that is traced out. For ordinary…
When seeking a numerical representation of a quantum-mechanical multiparticle problem it is tempting to replace a singular short-range interaction by a smooth finite-range pseudopotential. Finite basis set expansions, e.g.~in Fock space,…
Dynamical systems modeling is a core pillar of scientific inquiry across natural and life sciences. Increasingly, dynamical system models are learned from data, rendering identifiability a paramount concept. For systems that are not…
We investigate the possible accuracy that can be reached by analytical models for the matter density power spectrum and correlation function. Using a realistic description of the power spectrum that combines perturbation theory with a halo…
We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…
We present the first simulations within an effective theory of structure formation (ETHOS), which includes the effect of interactions between dark matter and dark radiation on the linear initial power spectrum and dark matter…
The conventional cold, particle interpretation of dark matter (CDM) still lacks laboratory support and struggles with the basic properties of common dwarf galaxies, which have surprisingly uniform central masses and shallow density…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
The properties of substructure in galaxy clusters, exquisitely probed by gravitational lensing, offer a stringent test of dark matter (DM) models. Combining strong- and weak-lensing data for massive clusters, we map their total mass --…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
We investigate the correspondence between unimodular diffusion cosmology and interacting dark sector models at the background and linear perturbation levels. In the diffusion framework, the effective cosmological constant becomes time…
Carpet-type structures constitute an ideal laboratory to study and analyze the robustness of the interference process that underlies this phenomenon against the harmful effects of decoherence. Here, without losing any generality, for…
Lensing flux-ratio anomalies have been frequently observed and taken as evidence for the presence of abundant dark matter substructures in lensing galaxies, as predicted by the cold dark matter (CDM) model of cosmogony. In previous work, we…