Related papers: N-representable one-electron reduced density matri…
We have proposed a density-matrix renormalization group (DMRG) scheme to optimize the one-electron basis states of molecules. It improves significantly the accuracy and efficiency of the DMRG in the study of quantum chemistry or other…
Residual Dipolar Couplings (RDCs) acquired by Nuclear Magnetic Resonance (NMR) spectroscopy can be an indispensable source of information in investigation of molecular structures and dynamics. Here we present a complete strategy for…
The variational determination of the two-fermion reduced density matrix is described for harmonically trapped, ultracold few-fermion systems in one dimension with equal spin populations. This is accomplished by formulating the problem as a…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…
High-resolution structure determination by cryo-electron microscopy (cryo-EM) requires the accurate fitting of an atomic model into an experimental density map. Traditional refinement pipelines such as Phenix.real_space_refine and Rosetta…
A promising approach to study condensed-matter systems is to simulate them on an engineered quantum platform. However, achieving the accuracy needed to outperform classical methods has been an outstanding challenge. Here, using eighteen…
In this paper, conditional denoising diffusion probabilistic models (DDPMs) are proposed to enhance the data transmission and reconstruction over wireless channels. The underlying mechanism of DDPM is to decompose the data generation…
Unified recombination cross sections and rates are computed for (e + Fe XVIII) --> Fe XVII including non-resonant and resonant (radiative and di-electronic recombination, RR and DR) processes in an ab initio manner with relativistic fine…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Two-dimensional angular correlation of annihilation radiation (2D-ACAR) and Compton scattering are both powerful techniques to investigate the bulk electronic structure of crystalline solids through the momentum density of the electrons.…
Electron microscopy (EM) images exhibit anisotropic axial resolution due to the characteristics inherent to the imaging modality, presenting challenges in analysis and downstream tasks.In this paper, we propose a diffusion-model-based…
This study presents a noise-robust framework for 1-bit diffraction tomography, a novel imaging approach that relies on intensity-only binary measurements obtained through coded apertures. The proposed reconstruction scheme leverages random…
The weakness of electron-electron correlations in the itinerant antiferromagnet Cr doped with V has long been considered the reason that neither new collective electronic states or even non Fermi liquid behaviour are observed when…
The Ragot-Cortona model of local correlation energy (J. Chem. Phys. 121, 7671 (2004)) revisits the initial approach of Colle and Salvetti [Theo. Chim. Acta 37, 329 (1975)] in order to reinstate the kinetic contribution Tc to the total…
The density matrix renormalization group (DMRG) method allows an efficient computation of the properties of interacting 1D quantum systems. Two-dimensional (2D) systems, capable of displaying much richer quantum behavior, generally lie…
Model-free data-driven computational mechanics (DDCM) is a new paradigm for simulations in solid mechanics. The modeling step associated to the definition of a material constitutive law is circumvented through the introduction of an…
Single-particle cryo-electron microscopy (cryo-EM) has recently joined X-ray crystallography and NMR spectroscopy as a high-resolution structural method to resolve biological macromolecules. In a cryo-EM experiment, the microscope produces…
A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for…
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
A restricted Boltzmann machine (RBM) is a two-layer neural network with shared weights and has been extensively studied for dimensionality reduction, data representation and recommendation systems in the literature. The traditional RBM…