Related papers: Accelerating inverse Kohn-Sham calculations using …
We present a novel method for reconstructing weak lensing mass or convergence maps as a probe to study non-Gaussianities in the cosmic density field. While previous surveys have relied on a flat-sky approximation, the forthcoming stage IV…
A new algorithm to compute the restricted singular value decomposition of dense matrices is presented. Like Zha's method \cite{Zha92}, the new algorithm uses an implicit Kogbetliantz iteration, but with four major innovations. The first…
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…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
The Robust Conjugate Direction Search (RCDS) method is used to optimize the collimation system for Rapid Cycling Synchrotron (RCS) of the Chinese Spallation Neutron Source (CSNS). The parameters of secondary collimators are optimized for a…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
A novel algorithm was recently presented to utilize emerging time dependent probability density data to extract molecular potential energy surfaces. This paper builds on the previous work and seeks to enhance the capabilities of the…
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both…
Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…
Projected gradient descent and its Riemannian variant belong to a typical class of methods for low-rank matrix estimation. This paper proposes a new Nesterov's Accelerated Riemannian Gradient algorithm by efficient orthographic retraction…
A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…
A coarse grid correction (CGC) approach is proposed to enhance the efficiency of the matrix exponential and $\varphi$ matrix function evaluations. The approach is intended for iterative methods computing the matrix-vector products with…
Modern spacecraft communication systems rely on concatenated error correction schemes, typically combining convolutional and Reed-Solomon (RS) codes. This paper presents a decoder-side method that uses a machine learning model to estimate…
The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this…
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
In this paper, we develop a new type of Runge--Kutta (RK) discontinuous Galerkin (DG) method for solving hyperbolic conservation laws. Compared with the original RKDG method, the new method features improved compactness and allows simple…
We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…
In this paper, a new efficient and generalized consistency correction method for weakly-compressible smoothed particle hydrodynamics is proposed and successfully implemented in the simulation of violent free-surface flow exhibiting breaking…
Low-rank approximation is a task of critical importance in modern science, engineering, and statistics. Many low-rank approximation algorithms, such as the randomized singular value decomposition (RSVD), project their input matrix into a…