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The Eigenstate-Thermalization-Hypothesis (ETH) has been established as the general framework to understand quantum statistical mechanics. Only recently has the attention been paid to so-called full ETH, which accounts for higher-order…
We establish Extended Thermodynamics (ET) of rarefied polyatomic gases with six independent fields, i.e., the mass density, the velocity, the temperature and the dynamic pressure, without adopting the near-equilibrium approximation. The…
Maximum likelihood (ML) learning for energy-based models (EBMs) is challenging, partly due to non-convergence of Markov chain Monte Carlo.Several variations of ML learning have been proposed, but existing methods all fail to achieve both…
We study one dimensional models of diatomic molecules where both the electrons and nuclei are treated as quantum particles, going beyond the usual Born-Oppenheimer approximation. The continuous system is approximated by a grid which…
The Hubbard model underlies our understanding of strongly correlated materials. While its standard form only comprises interaction between particles at the same lattice site, its extension to encompass long-range interaction, which…
We extend the density matrix renormalization group to compute exact ground states of continuum many-electron systems in one dimension with long-range interactions. We find the exact ground state of a chain of 100 strongly correlated…
A memory efficient approach to ensembling neural networks is to share most weights among the ensembled models by means of a single reference network. We refer to this strategy as Embedded Ensembling (EE); its particular examples are…
We consider the problem of constructing embeddings of large attributed graphs and supporting multiple downstream learning tasks. We develop a graph embedding method, which is based on extending deep metric and unbiased contrastive learning…
We consider equilibrium statistical mechanics of a simplified model for the ideal conductor electrode in an interface contact with a classical semi-infinite electrolyte, modeled by the two-dimensional Coulomb gas of pointlike $\pm$ unit…
A reduced-density-matrix (RDM)-based approach to {\em ab initio} cavity quantum electrodynamics (QED) is developed. The expectation value of the Pauli-Fierz Hamiltonian is expressed in terms of one- and two-body electronic and photonic…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We introduce a diagrammatic multi-scale approach to the Hubbard model based on the interaction-irreducible (multi-boson) vertex of a small cluster embedded in a self-consistent medium. The vertex captures short-ranged correlations up to the…
The dual boson approach [Ann. Phys. 327, 1320 (2012)] provides a means to construct a diagrammatic expansion around the extended dynamical mean-field theory (EDMFT). In this paper, we present the numerical implementation of the approach and…
We present the exact analytical equation of diffusion-mobility for two-dimensional (2D) Schr\"odinger type transport systems, from molecules to materials. The density of electronic states in such Schr\"odinger systems pertains to the 2D…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
We calculate various quantities that characterize the dissimilarity of reduced density matrices for a short interval of length $\ell$ in a two-dimensional (2D) large central charge conformal field theory (CFT). These quantities include the…
The embedded topic model (ETM) is a widely used approach that assumes the sampled document-topic distribution conforms to the logistic normal distribution for easier optimization. However, this assumption oversimplifies the real…
An extended electron model fully recovers many of the experimental results of quantum mechanics while it avoids many of the pitfalls and remains generally free of paradoxes. The formulation of the many-body electronic problem here resembles…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…