相关论文: Meta-GGA Performance in Solids at Almost GGA Cost

We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…

We implement an adaptation of the COLA approach, a hybrid scheme that combines Lagrangian perturbation theory with an N-body approach, to model non-linear collapse in chameleon and symmetron modified gravity models. Gravitational screening…

We consider the electroweak phase transition in the conformal extension of the standard model known as SU(2)cSM. Apart from the standard model particles, this model contains an additional scalar and gauge field that are both charged under…

Remarkable achievements have been attained by deep neural networks in various applications. However, the increasing depth and width of such models also lead to explosive growth in both storage and computation, which has restricted the…

Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…

We report an efficient technique to treat density functionals of the meta-generalized gradient approximation (mGGA) class in conjunction with density fitting of Coulomb terms (DF-J) and exchange-correlation terms (DF-X). While the kinetic…

Rapidly growing demands for high-performance computing, powerful data processing systems, and big data necessitate the advent of novel optical devices to perform demanding computing processes effectively. Due to its unprecedented growth in…

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…

The performance of multi-electron spin qubits is examined by comparing exchange oscillations in coupled single-electron and multi-electron quantum dots in the same device. Fast (> 1 GHz) exchange oscillations with a quality factor Q > 15…

Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…

We show that Mn_2VAl is a compound for which the generalized gradient approximation (GGA) to the exchange-correlation functional in density functional theory makes a qualitative change in predicted behavior compared to the usual local…

The $\beta$ decay of the isomeric and ground state of $^{50}$Sc to the semi-magic nucleus $^{50}_{22}$Ti$_{28}$ has been studied using a $^{50}$Ca beam delivered to the GRIFFIN $\gamma$-ray spectrometer at the TRIUMF-ISAC facility.…

We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…

Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…

Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…

Using generalizations of natural orbitals, spin-averaged natural orbitals, and two-particle charge correlators for solids, we investigate electronic structure of antiferromagnetic transition-metal oxides with a fully self-consistent,…

Range separated hybrid density functionals are very successful in describing a wide range of molecular and solid state properties accurately. Range separated hybrid functionals are designed from spherically averaged or system averaged…

The G2 object has recently passed its pericenter passage in our Galactic Center. While the $Br_\gamma$ emission shows clear signs of tidal interaction, the change in the observed luminosity is only of about a factor of 2, in contention with…

During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…

Rashba interfaces have emerged as promising platforms for spin-charge interconversion through the direct and inverse Edelstein effects. Notably, oxide-based two-dimensional electron gases (2DEGs) display a large and gate-tunable conversion…