相关论文: r2SCAN-D4: Dispersion corrected meta-generalized g…

Robust correlation estimation is essential in high-dimensional settings, particularly when data are contaminated by outliers or exhibit heavy-tailed behavior. Many robust loss functions of practical interest-such as those involving…

Identifying an appropriate exchange-correlation functional and computational conditions is essential for explaining the fundamental physics of materials and predicting their properties. Here, we investigate the performance of the meta-GGA…

Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…

Dataset Distillation (DD) synthesizes a compact synthetic dataset that preserves the training utility of a full dataset. However, its standard formulation assumes that test data follow the same distribution as training data, an assumption…

The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is…

Ensuring the reliable operation of power transformers is critical to grid stability. Dissolved Gas Analysis (DGA) is widely used for fault diagnosis, but traditional methods rely on heuristic rules, which may lead to inconsistent results.…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

Block tensor decomposition (BTD) and canonical polyadic decomposition (CPD) are combined into a unified $O(N^3)$-scaling framework for second-order perturbation theory (PT2), demonstrated on MP2 and renormalized PT2 (rPT2). BTD constructs…

Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

We report an efficient technique to treat density functionals of the meta-generalized gradient approximation (mGGA) class in conjunction with density fitting of Coulomb terms (DF-J) and exchange-correlation terms (DF-X). While the kinetic…

Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use…

We consider the problem of approximating $[0,1]^{d}$-periodic functions by convolution with a scaled Gaussian kernel. We start by establishing convergence rates to functions from periodic Sobolev spaces and we show that the saturation rate…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…

In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…

Dataset distillation (DD) aims to compress large-scale datasets into compact synthetic sets while preserving training efficacy. However, existing studies mainly focus on image classification, leaving dense prediction tasks such as semantic…