Related papers: The exchange-correlation dipole moment dispersion …
Dissipaton-equation-of-motion (DEOM) theory [Y. J. Yan, J. Chem. Phys. 140, 054105 (2014)] is an exact and nonperturbative many-particle method for open quantum systems. The existing dissipaton algebra treats also the dynamics of hybrid…
Precise measurement of the electric dipole moments (EDM) of fundamental charged particles would provide a significant probe of physics beyond the standard model. Any measurably large EDM would imply violation of both time reversal and…
Modern machine learning (ML) models of chemical and materials systems with billions of parameters require vast training datasets and considerable computational efforts. Lightweight kernel or decision tree based methods, however, can be…
The problem of a spatially discontinuous diffusion coefficient ($D(\boldsymbol x)$) is one that may be encountered in hydrogeologic systems due to natural geological features or as a consequence of numerical discretization of flow…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…
State-of-the-art methods for calculating neutral excitation energies are typically demanding and limited to single electron-hole pairs and their composite plasmons. Here we introduce excitonic density-functional theory (XDFT) a…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…
A multi-relaxation-time discrete Boltzmann model (DBM) with split collision is proposed for both subsonic and supersonic compressible reacting flows, where chemical reactions take place among various components. The physical model is based…
Diffusion probabilistic models (DPMs), while effective in generating high-quality samples, often suffer from high computational costs due to their iterative sampling process. To address this, we propose an enhanced ODE-based sampling method…
Affine Frequency Division Multiplexing (AFDM), a new chirp-based multicarrier waveform for high mobility communications, is introduced here. AFDM is based on discrete affine Fourier transform (DAFT), a generalization of discrete Fourier…
By measuring the nuclear magnetic spin precession frequencies of polarized $^{129}$Xe and $^{3}$He, a new upper limit on the $^{129}$Xe atomic electric dipole moment (EDM) $ d_\mathrm{A} (^{129}\mathrm{Xe})$ was reported in Phys. Rev. Lett.…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…
We introduce a new class of multilevel, adaptive, dual-space methods for computing fast convolutional transforms. These methods can be applied to a broad class of kernels, from the Green's functions for classical partial differential…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…
Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…
We propose high-order FDTD schemes based on the Correction Function Method (CFM) for Maxwell's interface problems with discontinuous coefficients and complex interfaces. The key idea of the CFM is to model the correction function near an…