Related papers: Projected Commutator DIIS Method for Accelerating …

This paper presents a class of structure-preserving numerical methods for quantum optimal control problems, based on commutator-free Cayley integrators. Starting from the Krotov framework, we reformulate the forward and backward propagation…

We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…

Coherent surface scattering imaging (CSSI) is an emerging experimental technique uniquely suited to probing the structure of thin nanostructures. In these experiments, a specimen is placed on a substrate, and a series of X-ray diffraction…

Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and…

Improving the efficiency of the direct simulation Monte Carlo (DSMC) method has become increasingly urgent with the rapid development of space exploration. To address this issue, the direct intermittent general synthetic iteration (DIG)…

This paper presents a novel Direct Integration Theorem (DIT), derived as a non-trivial corollary of the classical Central Slice Theorem (CST). The DIT provides a mathematically consistent transition from the continuous to the discrete…

Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…

Reconfigurable intelligent surface (RIS) is a two-dimensional periodic structure integrated with a large number of reflective elements, which can manipulate electromagnetic waves in a digital way, offering great potentials for wireless…

A preconditioned, multipole-accelerated, Krylov-subspace iterative algorithm for the electromagnetic scattering analysis of three dimensional (3D), arbitrary shaped dielectric structures composed of single and multi-layered dielectric…

We develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

Efficient simulation of nonlinear and dispersive free-surface flows governed by the incompressible Navier-Stokes equations remains a central challenge in ocean and coastal engineering. The computational bottleneck arises from solving a…

An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…

The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…

Port-Hamiltonian systems (PHS) and interconnection and damping assignment passivity-based control (IDA-PBC) have achieved broad success in modelling and stabilisation of physical systems. However, the absence of a dedicated scalar potential…

It is crucial to reduce the resources required to run quantum algorithms and simulate physical systems on quantum computers due to coherence time limitations. With regards to Hamiltonian simulation, a significant effort has focused on…

We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…

Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…

We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…