Related papers: Projected Commutator DIIS Method for Accelerating …
Fast Multipole Methods (FMMs) based on the oscillatory Helmholtz kernel can reduce the cost of solving N-body problems arising from Boundary Integral Equations (BIEs) in acoustic or electromagnetics. However, their cost strongly increases…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Modification of coupled integral equations method (CIEM) for calculating the characteristics of the accelerating structures is presented in this paper. In earlier developed CIEM schemes the coupled integral equations are derived for the…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Discrete unified gas-kinetic scheme (DUGKS) is a multi-scale numerical method for flows from continuum limit to free molecular limit, and is especially suitable for the simulation of multi-scale flows, benefiting from its multi-scale…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in…
Inverse Kohn-Sham (iKS) problems are needed to fully understand the one-to-one mapping between densities and potentials on which Density Functional Theory is based. They are also important to advance computational schemes that rely on…
The development of advanced diagnostic systems to measure and optimize emerging energetic material performance is critical for the defeat of Chemical Warfare Agents (CWA). This study presents an integrated multi-spectroscopic approach to…
In this work, we develop energy-preserving iterative schemes for the (non-)linear systems arising in the Gauss integration of Poisson systems with quadratic Hamiltonian. Exploiting the relation between Gauss collocation integrators and…
For simulating incompressible flows by projection methods. it is generally accepted that the pressure-correction stage is the most time-consuming part of the flow solver. The objective of the present work is to develop a fast hybrid…
Diffusion-based inverse problem solvers (DIS) have recently shown outstanding performance in compressed-sensing parallel MRI reconstruction by combining diffusion priors with physical measurement models. However, they typically rely on…
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank. It is…
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
We present the formulation and implementation of the integral- and intermediate-screened coupled-cluster method (ISSCC). The IISCC method gives a simple and rigorous integral and intermediate screening (IIS) of the coupled-cluster method…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
Efficient modeling of High Temperature Superconductors (HTSs) is crucial for real-time quench monitoring; however, full-order electromagnetic simulations remain prohibitively costly due to the strong nonlinearities. Conventional…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…