Related papers: N-representable one-electron reduced density matri…
Physically reasonable electronic structures of reconstructed rutile TiO_2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, so called as…
We introduce Constr-DRKM, a deep kernel method for the unsupervised learning of disentangled data representations. We propose augmenting the original deep restricted kernel machine formulation for kernel PCA by orthogonality constraints on…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
We propose a novel and unified method, measurement-conditioned denoising diffusion probabilistic model (MC-DDPM), for under-sampled medical image reconstruction based on DDPM. Different from previous works, MC-DDPM is defined in measurement…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
Electrical Impedance Tomography gives rise to the severely ill-posed Calder\'on problem of determining the electrical conductivity distribution in a bounded domain from knowledge of the associated Dirichlet-to-Neumann map for the governing…
We introduce a data-driven framework for approximating the convex set of $N$-representable two-electron reduced density matrices (2-RDMs). Traditional approaches characterize this set through linear matrix inequalities that define its…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
21-cm Intensity Mapping (IM) is a promising approach to detecting information about the large-scale structure beyond the local universe. One of the biggest challenges for an IM observation is the foreground removal procedure. In this paper,…
Single-particle electron cryomicroscopy (cryo-EM) is an increasingly popular technique for elucidating the three-dimensional structure of proteins and other biologically significant complexes at near-atomic resolution. It is an imaging…
The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…
This paper studies the problem of reconstructing binary matrices that are only accessible through few evaluations of their discrete X-rays. Such question is prominently motivated by the demand in material science for developing a tool for…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamical…
This work deals with the problem of strongly correlated electrons in two-dimensions (2D). We give a reduced density matrix (RDM) based tool through which the ground-state energy is given as a functional of the natural orbitals and their…
In recent years, an abundance of new molecular structures have been elucidated using cryo-electron microscopy (cryo-EM), largely due to advances in hardware technology and data processing techniques. Owing to these new exciting…
This paper proposes a spatial-Radon domain CT image reconstruction model based on data-driven tight frames (SRD-DDTF). The proposed SRD-DDTF model combines the idea of joint image and Radon domain inpainting model of \cite{Dong2013X} and…
We curate a large-scale dataset of low frequency dielectric anisotropy values for low molecular weight liquid crystals. Using this dataset, we demonstrate that supervised machine-learning models can predict dielectric anisotropy with…
We recently presented a constructive solution to the N-representability problem of the two-electron reduced density matrix (2-RDM)---a systematic approach to constructing complete conditions to ensure that the 2-RDM represents a realistic…
Many imaging modalities involve reconstruction of unknown objects from collections of noisy projections related by random rotations. In one of these modalities, cryogenic electron microscopy (cryo-EM), the extremely low signal-to-noise…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…