Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
We have computed the surface energies, work functions, and interlayer surface relaxations
of clean (111),(100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret …
of clean (111),(100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret …
Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies
We review the theory and application of adiabatic exchange–correlation (xc)-kernels for ab
initio calculations of ground state energies and quasiparticle excitations within the …
initio calculations of ground state energies and quasiparticle excitations within the …
Elastic properties of bulk and low-dimensional materials using van der Waals density functional
In this work we present a high-throughput first-principles study of elastic properties of bulk
and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends …
and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends …
Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
K Choudhary, Q Zhang, ACE Reid, S Chowdhury… - Scientific data, 2018 - nature.com
We perform high-throughput density functional theory (DFT) calculations for optoelectronic
properties (electronic bandgap and frequency dependent dielectric function) using the …
properties (electronic bandgap and frequency dependent dielectric function) using the …
A universal force field for materials, periodic GFN-FF: implementation and examination
In this study, the adaption of the recently published molecular GFN-FF for periodic boundary
conditions (pGFN-FF) is described through the use of neighbor lists combined with …
conditions (pGFN-FF) is described through the use of neighbor lists combined with …
[HTML][HTML] Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a
small but ubiquitous many-body attraction that presents challenges to density functional …
small but ubiquitous many-body attraction that presents challenges to density functional …
First-principle investigation on charge carrier transfer in transition-metal single atoms loaded g-C3N4
T Tong, B He, B Zhu, B Cheng, L Zhang - Applied Surface Science, 2018 - Elsevier
The decoration by transition-metal single atoms shows great potential in enhancing the
photocatalytic performance of semiconductors. Nevertheless, the factors accounting for this …
photocatalytic performance of semiconductors. Nevertheless, the factors accounting for this …
uMBD: A materials-ready dispersion correction that uniformly treats metallic, ionic, and van der waals bonding
Materials design increasingly relies on first-principles calculations for screening important
candidates and for understanding quantum mechanisms. Density functional theory (DFT) is …
candidates and for understanding quantum mechanisms. Density functional theory (DFT) is …
A way of resolving the order-of-limit problem of Tao–Mo semilocal functional
It has been recently shown that the Tao–Mo (TM)[J. Tao and Y. Mo, Phys. Rev. Lett. 117,
073001 (2016)] semilocal exchange–correlation energy functional suffers from the order-of …
073001 (2016)] semilocal exchange–correlation energy functional suffers from the order-of …
Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response
Due to their quantitative accuracy and ability to solve several difficulties, screened range-
separated hybrid exchange-correlation functionals are now a standard approach for ab initio …
separated hybrid exchange-correlation functionals are now a standard approach for ab initio …