Related papers: On the pure state $v$-representability of density …
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…
In the Density Matrix Renormalization Group (DMRG), multiple states must be included in the density matrix when properties beyond ground state are needed, including temperature dependence, time evolution, and frequency-resolved response…
This paper constructs the mapping relation from density of states (DOS) to UV-vis spectra by using an ab initio perspective. Taking BiOIO3 semiconductor photocatalyst as an example, the experimental verification was also carried out. The…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
The band gap, a key concept in solid-state physics, is traditionally explained by the Bragg diffraction of electron waves in the periodic potential of a crystal. Although widely accepted, this framework raises fundamental issues in…
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…
Motivated by recent quantum gas microscope experiments for fermions in optical lattices, we present proof of principle calculations showing that it is possible to obtain the complete information about the quantum state on a small subsystem…
We present a constructive solution to the N-representability problem---a full characterization of the conditions for constraining the two-electron reduced density matrix (2-RDM) to represent an N-electron density matrix. Previously known…
The low temperature thermodynamics of correlated 1D fermionic models with spin and charge degrees of freedom is obtained by exact diagonalization (ED) of small systems and followed by density matrix renormalization group (DMRG) calculations…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
In the context of density level set estimation, we study the convergence of general plug-in methods under two main assumptions on the density for a given level $\lambda$. More precisely, it is assumed that the density (i) is smooth in a…
The objective of deep metric learning (DML) is to learn embeddings that can capture semantic similarity and dissimilarity information among data points. Existing pairwise or tripletwise loss functions used in DML are known to suffer from…
Diffuse atomic orbital basis sets have proven to be essential to obtain accurate interaction energies, especially in regard to non-covalent interactions. However, they also have a detrimental impact on the sparsity of the one-particle…
The reflected entropy $S_R(A:B)$ of a density matrix $\rho_{AB}$ is a bipartite correlation measure lower-bounded by the quantum mutual information $I(A:B)$. In holographic states satisfying the quantum extremal surface formula, where the…
Low-dimensional embeddings, from classical spectral embeddings to modern neural-net-inspired methods, are a cornerstone in the modeling and analysis of complex networks. Recent work by Seshadhri et al. (PNAS 2020) suggests that such…
Massive vector particles are minimal dark matter candidates that motivate a wide range of laboratory searches, primarily exploiting a postulated kinetic mixing with the photon. However, depending on the high energy field content, the…
Dynamical Dark Matter (DDM) is an alternative framework for dark-matter physics in which the dark sector comprises a vast ensemble of particle species whose decay widths are balanced against their cosmological abundances. Previous studies…
It has recently been established that, in a non-demolition measurement of an observable $\mathcal{N}$ with a finite point spectrum, the density matrix of the system approaches an eigenstate of $\mathcal{N}$, i.e., it "purifies" over the…
In composite Higgs models the pseudo-Nambu-Goldstone Boson (pNGB) nature of the Higgs field is an interesting alternative for explaning the smallness of the electroweak scale with respect to the beyond the Standard Model scale. In…