相关论文: "Adiabatic" Elastic Constants in Hubbard-Corrected…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

Synchrotron Laue microdiffraction and Digital Image Correlation measurements were coupled to track the elastic strain field (or stress field) and the total strain field near a general grain boundary in a bent bicrystal. A 316L stainless…

We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…

Typical density-functional theory calculations that wrongly predict undoped cuprates to be metallic also predict Cu-O half- and full-breathing phonon energies that are significantly softer than observed, presumably because of weak on-site…

A system of partial differential equations (PDEs) is derived to compute the full-field stress from an observed kinematic field when the flow rule governing the plastic deformation is unknown. These equations generalize previously proposed…

We investigate non-linear elastic deformations in the phase field crystal model and derived amplitude equations formulations. Two sources of non-linearity are found, one of them based on geometric non-linearity expressed through a finite…

An extremely easy method for accurately calculating the adiabatic connection of density functional theory is presented, and its accuracy tested on both Hooke's atom and the He atom. The method is easy because calculations are needed only…

We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…

We study possible quantum states of two correlated electrons in a two-dimensional crystal and find a metastable energy band of the electron pair between the two lowest single-electron bands. These metastable states result from the interplay…

Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix set (OHESS) that determines the second-order elastic…

First-principles Hubbard-corrected approximate density-functional theory (DFT+U) is a low-cost, potentially high throughput method of simulating materials, but it has been hampered by empiricism and inconsistent band-gap correction in…

The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…

We investigate the properties of the frustrated underdoped Hubbard model on the square lattice using two complementary approaches, the dynamical cluster extension of dynamical mean field theory, and variational Monte Carlo simulations of…

The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…

We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…

Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or adiabatic excited states. For complex systems,…

For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of…

This paper presents an in-depth examination of the nonlinear deformation induced by dielectric actuation in pre-stressed ideal dielectric elastomers. A nonlinear ordinary differential equation that governs this deformation is formulated…

By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of…

Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…