Related papers: Accelerating inverse Kohn-Sham calculations using …
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
A reference potential approach to the one-dimensional quantum-mechanical inverse problem is developed. All spectral characteristics of the system, including its discrete energy spectrum, the full energy dependence of the phase shift, and…
An implicit high-order discontinuous Galerkin (DG) method is developed to find steady-state solution of rarefied gas flow described by the Boltzmann equation with full collision operator. In the physical space, velocity distribution…
Optimization is important in machine learning problems, and quasi-Newton methods have a reputation as the most efficient numerical schemes for smooth unconstrained optimization. In this paper, we consider the explicit superlinear…
A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional $S[\rho]$ of one's choice. Different forms of $S[\rho]$ are employed to…
Stellar kinematics provide a window into the gravitational field, and therefore into the distribution of all mass, including dark matter. Deep Potential is a method for determining the gravitational potential from a snapshot of stellar…
We propose a new approach to computing global minimizers of singular value functions in two real variables. Specifically, we present new algorithms to compute the Kreiss constant of a matrix and the distance to uncontrollability of a linear…
This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
Quantum chemistry calculations are often performed using atom-centered basis sets which are chosen to balance accuracy and cost. While they are systematically improvable, the total energy converges slowly with basis set size towards the…
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS…
We present iDARR, a scalable iterative Data-Adaptive RKHS Regularization method, for solving ill-posed linear inverse problems. The method searches for solutions in subspaces where the true solution can be identified, with the data-adaptive…
In this paper, we propose a Runge-Kutta (RK) central discontinuous Galerkin (CDG) gas-kinetic BGK method for the Navier-Stokes equations. The proposed method is based on the CDG method defined on two sets of overlapping meshes to avoid…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
Fidelity-based quantum kernels provide a direct interface between quantum feature maps and classical kernel methods, but they can exhibit exponential concentration: with increasing system size or circuit expressivity, the Gram matrix…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected…
The matrix Numerov method provides an efficient framework for solving the time-independent Schr\"odinger equation as a matrix eigenvalue problem. However, for singular potentials such as the Coulomb interaction, the expected fourth-order…
Consider the generalized Kuramoto-Sivashinsky (gKS) equation. It is a model prototype for a wide variety of physical systems, from flame-front propagation, and more general front propagation in reaction-diffusion systems, to interface…
The Korkine-Zolotareff (KZ) reduction has been used in communications and cryptography. In this paper, we modify a very recent KZ reduction algorithm proposed by Zhang et al., resulting in a new algorithm, which can be much faster and more…