相关论文: "Adiabatic" Elastic Constants in Hubbard-Corrected…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
It turns out that the ground states of some systems are symmetry-broken states in which some property is not symmetrically distributed. In the case of strongly correlated electron systems, that were studied by the DFT+U method, researchers…
The five independent elastic constants of hexagonal $\beta$-eucryptite have been determined using density functional theory (DFT) total energy calculations. The calculated values agree well, to within 15%, with the experimental data. Using…
We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linear-response theory. The formation of a defect locally…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
Linear dielectric thermodynamics are formally developed to explore the isothermal and adiabatic temperature - pressure dependence of dielectric constants. The refractive index of optical materials is widely measured in the literature: it is…
We present a theoretical method for deriving the stress tensor and elastic response of ordered systems within a Ginzburg-Landau type density field theory in the linear regime. This is based on spatially coarse graining the microscopic…
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…
We consider a dynamical system subjected to weak but adiabatically slow fluctuations of external origin. Based on the ``adiabatic following'' approximation we carry out an expansion in \alpha/|\mu|, where \alpha is the strength of…
The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic…
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
Dielectric is considered in the electric field that has equal to zero the first moment and different from zero the second moment of strength in an equilibrium. The equations of ideal hydrodynamics are obtained in such a field for the case…
The adiabatic elastocaloric effect measures the temperature change of given systems with strain and probes the entropic landscape in the temperature-strain space. In this study we demonstrate that the DC bias strain-dependence of AC…
We present ab-initio calculations of the quasi-harmonic temperature dependent elastic constants. The isothermal elastic constants are calculated at each temperature as second derivatives of the Helmholtz free energy with respect to strain…
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…
Using the LDA+$\textit{U}_\text{sc}$ method, we present calculations phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard parameter $U$ is determined self-consistently simultaneously…