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Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
We present a detailed analysis of numerical discreteness errors in two-species, gravity-only, cosmological simulations using the density power spectrum as a diagnostic probe. In a simple setup where both species are initialized with the…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
In this paper, a novel method to adaptively approximate the solution to stochastic differential equations, which is based on compressive sampling and sparse recovery, is introduced. The proposed method consider the problem of sparse…
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to compute dynamical correlation functions of correlated systems. We…
Dataset Condensation (DC) aims to reduce deep neural networks training efforts by synthesizing a small dataset such that it will be as effective as the original large dataset. Conventionally, DC relies on a costly bi-level optimization…
Deep neural networks (DNNs) have numerous applications across various domains. Several optimization techniques, such as ResNet and SENet, have been proposed to improve model accuracy. These techniques improve the model performance by…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry (QC) calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
We present a correction method for the density of states (DOS) obtained from the generalized ensemble simulations. The DOS is proportionally corrected to match the exact values and/or good approximations known for the system. We demonstrate…
In many applications, we collect independent samples from interconnected populations. These population distributions share some latent structure, so it is advantageous to jointly analyze the samples. One effective way to connect the…
In 3D shape reconstruction based on template mesh deformation, a regularization, such as smoothness energy, is employed to guide the reconstruction into a desirable direction. In this paper, we highlight an often overlooked property in the…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
To accommodate the explosive wireless traffics, massive multiple-input multiple-output (MIMO) is regarded as one of the key enabling technologies for next-generation communication systems. In massive MIMO cellular networks, coordinated…
The leading-order dispersion and exchange-dispersion terms in symmetry-adapted perturbation theory (SAPT), $E^{(20)}_{\rm disp}$ and $E^{(20)}_{\rm exch-disp}$, suffer from slow convergence to the complete basis set limit. To alleviate this…
A momentum-space approach of the density-matrix renormalization-group (DMRG) method is developed. Ground state energies of the Hubbard model are evaluated using this method and compared with exact diagonalization as well as quantum…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Density power divergence (DPD) is designed to robustly estimate the underlying distribution of observations, in the presence of outliers. However, DPD involves an integral of the power of the parametric density models to be estimated; the…