相关论文: Efficient treatment of local meta-generalized grad…

We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…

We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the…

In this paper, we apply multi-task Gaussian Process (MT-GP) to show that the adsorption energy of small adsorbates on transition metal surfaces can be modeled to a high level of fidelity using data from multiple sources, taking advantage of…

A novel methodology is presented for reconstructing the Eulerian number density field of dispersed gas-droplet flows modelled using the Fully Lagrangian Approach (FLA). In this work, the nonparametric framework of kernel regression is used…

We introduce surrogate functionals: machine-learned energy functionals for orbital-free density functional theory (OF-DFT) which are defined not by universal fidelity to a physical reference, but merely by the requirement that density…

We consider Bayesian inference problems with computationally intensive likelihood functions. We propose a Gaussian process (GP) based method to approximate the joint distribution of the unknown parameters and the data. In particular, we…

Density Functional Theory (DFT) stands as a widely used and efficient approach for addressing the many-electron Schr\"odinger equation across various domains such as physics, chemistry, and biology. However, a core challenge that persists…

We present a GPU-portable implementation of a real-space density functional theory (DFT) code ``QUMASUN'' and benchmark it on the new Plasma Simulator featuring Intel Xeon 6980P CPUs, and AMD MI300A GPUs. Additional tests were performed on…

The integration of machine learning (ML) with density functional theory has emerged as a promising strategy to enhance the accuracy of density functional methods. While practical implementations of density functional approximations (DFAs)…

The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated by a single configuration (unlike Coupled Cluster) and it…

The Helmholtz equation is fundamental to wave modeling in acoustics, electromagnetics, and seismic imaging, yet high-frequency regimes remain challenging due to the ``pollution effect''. We propose FD-MGDL, an adaptive framework integrating…

The recovery of an unknown density matrix of large size requires huge computational resources. The recent Factored Gradient Descent (FGD) algorithm and its variants achieved state-of-the-art performance since they could mitigate the…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…

Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…

X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…

The recently derived Fourier--Matsubara expansion of imaginary--time correlation functions comprises an exact result of linear response theory for finite-temperature quantum many-body systems. In its density--density version, the expansion…

Recent works of Guo-Phong-Song-Sturm established for compact K\"ahler manifolds (even for K\"ahler spaces of specific singularities) a variety of geometric estimates depending on an upper bound of $L^{1+\epsilon}$ or $L^1(\log…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

We present an efficient algorithm for obtaining the gauge-invariant gradient expansion of the local density of states and the free energy of a clean superconductor. Our method is based on a new mapping of the semiclassical linearized Gorkov…