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

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J)…

Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…

We calculated all 2967 even and odd bound states of the adiabatic ground state of NO_2, using a modification of the ab initio potential energy surface of Leonardi et al. [J. Chem. Phys. 105, 9051 (1996)]. The calculation was performed by…

The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…

A new DFT+U type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. The newly derived functional…

The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate…

The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…

We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…

Ground state energies and on-site density-density correlations are calculated for the 1-D Hubbard model using a linear combination of the Hubbard projection operators. The mean-field coefficients in the resulting linearized Equations of…

Compressive mechanical stress exceeding a critical value leads to the formation of periodic surface buckling patterns in film-substrate systems. A comprehensive understanding of this buckling phenomenon is desired in applications where the…

Materials under complex loading develop large strains and often transition via an elastic instability, as observed in both simple and complex systems. Here, we present Si I under large strain in terms of Lagrangian strain by an…

Titanium dioxide (TiO$_2$) presents a long-standing challenge for approximate Kohn-Sham density-functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+$U$. We find that a previously proposed extension of…

A backward stable numerical calculation of a function with condition number $\kappa$ will have a relative accuracy of $\kappa\epsilon_{\text{machine}}$. Standard formulations and software implementations of finite-strain elastic materials…

We examine the stability of a soft dielectric plate deformed by the coupled effects of a mechanical pre-stress applied on its lateral faces and an electric field applied through its thickness under charge control. The electric field is…

Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…

Fluctuations of the instantaneous local Lagrangian strain $\epsilon_{ij}(\bf{r},t)$, measured with respect to a static ``reference'' lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic…

Density functional theory augmented with a Hubbard correction (DFT+U) is widely used to treat localized electronic states, but its predictions are often sensitive to the choice of the local projection space defining the correlated subspace.…

The elastic constants of a discotic lyotropic nematic liquid crystal are calculated by means of a pseudo-molecular approach as functions of the micellar shape anisotropy. By assuming that the temperature dependence of the ratio of the…

We present an effective elastic theory which {\em quantitatively} describes the stripe phase of the two-dimensional electron gas in high Landau levels ($N\geq2$). The dynamical matrix is obtained with remarkably high precision from the…

We derive expressions for determination of the stress and the elastic constants in systems composed of particles interacting via non-central two-body potentials as thermal averages of products of first and second partial derivatives of the…