相关论文: Generalized gradient approximation for solids and …

We propose a novel Skew Gradient Embedding (SGE) framework for systematically reformulating thermodynamically consistent partial differential equation (PDE) models-capturing both reversible and irreversible processes-as generalized gradient…

We provide global gradient estimates for solutions to a general type of nonlinear parabolic equations, possibly in a Riemannian geometry setting. Our result is new in comparison with the existing ones in the literature, in light of the…

By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…

We perform the self-consistent Skyrme Hartree-Fock calculation with the Coulomb exchange functional in the form of generalized gradient approximation (GGA). It is found that the Perdew-Burke-Ernzerhof GGA (PBE-GGA) Coulomb exchange…

The Airy gas model of the edge electron gas is used to construct an exchange-energy functional which is an alternative to those obtained in the local density and generalized gradient approximations. Test calculations for rare gas atoms,…

The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The…

Adaptive Gradient Descent with Energy (AEGD) is a variant of gradient descent (GD) designed to mitigate step-size sensitivity through an energy-based formulation. AEGD is notable for its unconditional energy stability, which guarantees…

First-principles calculations within the weighted density approximation (WDA) were performed for ground state properties of ferroelectric perovskites PbTiO$_3$, BaTiO$_3$, SrTiO$_3$, KNbO$_3$ and KTaO$_3$. We used the plane-wave…

Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…

We revisit the two derivations of the PBE correlation functional: The real-space cut-off of the exchange-correlation hole and the imposition of exact conditions. These differ in the Lieb-Simon limit, exemplified by the scaling of neutral…

The random-phase approximation (RPA) formulated within the adiabatic connection fluctuation-dissipation framework is a powerful approach to compute the ground-state energies and properties of molecules and materials. Its overall…

We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic energy density functionals (KEDFs). Such…

The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…

The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the…

The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…

The model of point particle in general external fields is considered and the generalized equivalence principle is suggested identifying all backgrounds which give rise to equivalent particle dynamics. The equivalence transformations for…

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…

For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…

Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…

We construct a generalized dynamics for particles moving in a symmetric space-time, i.e. a space-time admitting one or more Killing vectors. The generalization implies that the effective mass of particles becomes dynamical. We apply this…