Related papers: A fast low-rank inversion algorithm of dielectric …
Saddle point search schemes are widely used to identify the transition state of different processes, like chemical reactions, surface and bulk diffusion, surface adsorption, and many more. In solid-state materials with relatively large…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
The Ultra Weak Variational Formulation (UWVF) is a special Trefftz discontinuous Galerkin method, here applied to the time-harmonic Maxwell's equations. The method uses superpositions of plane waves to represent solutions element-wise on a…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…
Metasurfaces, consisting of large arrays of interacting subwavelength scatterers, pose significant challenges for general-purpose computational methods due to their large electric dimensions and multiscale nature. This paper introduces an…
Time-domain discontinuous Galerkin (DG) methods for wave propagation require accounting for the inversion of dense elemental mass matrices, where each mass matrix is computed with respect to a parameter-weighted L2 inner product. In…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
Weight-adjusted inner products are easily invertible approximations to weighted $L^2$ inner products. These approximations can be paired with a discontinuous Galerkin (DG) discretization to produce a time-domain method for wave propagation…
Full waveform inversion (FWI) is a high-resolution subsurface imaging technique, but its effectiveness is limited by challenges such as noise contamination, sparse acquisition, and artifacts from multiparameter coupling. To address these…
Full waveform inversion (FWI) is a powerful yet computationally expensive technique that can yield subsurface models at high resolution. Randomly selected shots ("mini-batches") can be used to approximate the misfit and the gradient of FWI,…
The recently developed technique of DOC kernels has been a great success in the stability and convergence analysis for BDF2 scheme with variable time steps. However, such an analysis technique seems not directly applicable to problems with…
We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403…
The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…
Numerically obtaining the inverse of a function is a common task for many scientific problems, often solved using a Newton iteration method. Here we describe an alternative scheme, based on switching variables followed by spline…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
In the workflow of Full-Waveform Inversion (FWI), we often tune the parameters of the inversion to help us avoid cycle skipping and obtain high resolution models. For example, typically start by using objective functions that avoid cycle…
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (JCP 82, 5053, (1985)), our DMRG-SCF algorithm…