相关论文: Robust Wannierization including magnetization and …

Randomized neural networks (NNs) are an interesting alternative to conventional NNs that are more used for data modeling. The random vector functional-link (RVFL) network is an established and theoretically well-grounded randomized learning…

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…

Differentiable optimization has received a significant amount of attention due to its foundational role in the domain of machine learning based on neural networks. This paper proposes a differentiable layer, named Differentiable Frank-Wolfe…

The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with…

We discuss a parameter-free and computationally efficient ab initio simulation approach for moderately and strongly correlated materials, the multitier self-consistent $GW$+EDMFT method. This scheme treats different degrees of freedom, such…

We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Machine learning models of materials$^{1-5}$ accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated results at one hundred thousandths of the cost of DFT$^{6}$. To…

Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…

The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

Deep Material Networks (DMNs) are structure-preserving, mechanistic machine learning models that embed micromechanical principles into their architectures, enabling strong extrapolation capabilities and significant potential to accelerate…

Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…

The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…