Related papers: A density-fitting implementation of the density-ba…
A technique allowing for a perturbative treatment of nonlocal corrections to the single-site dynamical mean-field theory (DMFT) in finite dimensions is developed. It is based on the observation that in the case of strong electron…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
We propose a novel deformation corrected compressed sensing (DC-CS) framework to recover dynamic magnetic resonance images from undersampled measurements. We introduce a generalized formulation that is capable of handling a wide class of…
We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous electric fields. The new method, SALTER, builds on the…
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…
This paper presents an AI-augmented decentralized framework for multi-agent (multi-robot) environmental mapping under limited sensing and communication. While conventional coverage formulations achieve effective spatial allocation when an…
We derive unconditionally stable and convergent variable-step BDF2 scheme for solving the MBE model with slope selection. The discrete orthogonal convolution kernels of the variable-step BDF2 method is commonly utilized recently for solving…
Understanding and optimizing polysulfide adsorption and conversion processes are critical to mitigating shuttle effects and sluggish redox kinetics in lithium-sulfur batteries (LSBs). Here, we introduce a machine-learning-accelerated…
We have applied the momentum space version of the Density Matrix Renormalization Group method ($k$-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the new context. We have shown numerically that it is possible…
We propose a unified diffusion model-based correction and super-resolution method to enhance the fidelity and resolution of diverse low-quality data through a two-step pipeline. First, the correction step employs a novel enhanced stochastic…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
Data quality of Phasor Measurement Unit (PMU) is receiving increasing attention as it has been identified as one of the limiting factors that affect many wide-area measurement system (WAMS) based applications. In general, existing PMU…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
In electromagnetic simulations of magnets and machines one is often interested in a highly accurate and local evaluation of the magnetic field uniformity. Based on local post-processing of the solution, a defect correction scheme is…
We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…
In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach…
The electronic density of states (DOS) provides information regarding the distribution of electronic energy levels in a material, and can be used to approximate its optical and electronic properties and therefore guide computational…
We present the explicit bonding Reaction ensemble Monte Carlo (eb-RxMC) method, designed to sample reversible bonding reactions in macromolecular systems in thermodynamic equilibrium. Our eb-RxMC method is based on the Reaction ensemble…
We develop new methods for approximating conformal blocks as positive functions times polynomials, with applications to the numerical bootstrap. We argue that to obtain accurate bootstrap bounds, conformal block approximations should…