相关论文: Accurate Hellmann-Feynman forces from density func…

We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to…

In this work, we leverage the Hamiltonian kind structure for accurate uncertainty propagation through a nonlinear dynamical system. The developed approach utilizes the fact that the stationary probability density function is purely a…

While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…

Force fields are usually formulated directly in nuclear configuration space, whereas density functional theory is naturally formulated in terms of external potentials, densities, and variational duality. We show that exact force fields are…

Motivated by the long-debated question about the internal stability of the electron, the force densities acting on the charge density of the 1s electron in the H atom are investigated. The problem is mapped onto the canonical formalism for…

Bayesian Machine Learning~(BML) and strong lensing time delay~(SLTD) techniques are used in order to tackle the $H_{0}$ tension in $f(T)$ gravity. The power of BML relies on employing a model-based generative process which already plays an…

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…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…

In recent years, the use of Machine Learning (ML) in computational chemistry has enabled numerous advances previously out of reach due to the computational complexity of traditional electronic-structure methods. One of the most promising…

Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model, by means of an approximation to the linear entropy. We show that this very simple density functional reproduces…

We study the mapping from Lagrangian to Eulerian space in the context of the Effective Field Theory (EFT) of Large Scale Structure. We compute Lagrangian displacements with Lagrangian Perturbation Theory (LPT) and perform the full…

The density of states for a particle moving in a random potential with a Gaussian correlator is calculated exactly using the functional integral technique. It is achieved by expressing the functional degrees of freedom in terms of the…

Mathematical modeling and simulation of complex physical systems based on partial differential equations (PDEs) have been widely used in engineering and industrial applications. To enable reliable predictions, it is crucial yet challenging…

In a recent study by Euclid collaboration, the halo mass function (HMF) has been fitted with accuracy better than $1\%$ for the $\Lambda$CDM model. Several parameters were introduced and fitted against N-body simulations, assuming the usual…

Current tools for multivariate density estimation struggle when the density is concentrated near a nonlinear subspace or manifold. Most approaches require choice of a kernel, with the multivariate Gaussian by far the most commonly used.…

A self-consistent formulation is proposed to generalize the HF scheme with the incorporation of screening effects. For this purpose in a first step, an energy functional is defined by the mean value for the full Hamiltonian, not in a Slater…

HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…