Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)
نویسندگان
چکیده
منابع مشابه
The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).
The specific reaction parameter (SRP) approach to density functional theory (DFT) has enabled a chemically accurate description of reactive scattering experiments for activated H2-metal systems (H2 + Cu(111) and Cu(100)), but its application has not yet resulted in a similarly accurate description of non-activated or weakly activated H2-metal systems. In this study, the effect of the choice of ...
متن کاملAbove threshold photodissociation in H2 and H2+
A coupled equations approach is used to calculate the probabilities of photophysical processes in the ten photon absorption spectrum of H2 at wavelength A = 532nm At high intensities, ie, I~10~°W/cm~, it is shown that above threshold photodissocianon (ATPD) occurs readily m the B ~3]
متن کاملHindered rotational physisorption states of H2 on Ag(111) surfaces.
We have investigated the physisorption states of H2 on Ag(111) surfaces. To clarify the accurate adsorption properties of H2 on Ag(111), we performed first-principles calculations based on spin-polarized density functional theory (DFT) with the semiempirical DFT-D2 method and the newly-developed exchange functional with the non-local correlation functional vdW-DF2 (rev-vdW-DF2). We constructed ...
متن کاملExchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn–Sham orbitals: Application to dissociating H2
The standard local density approximation and generalized gradient approximations fail to properly describe the dissociation of an electron pair bond, yielding large errors ~on the order of 50 kcal/mol! at long bond distances. To remedy this failure, a self-consistent Kohn–Sham ~KS! method is proposed with the exchange-correlation ~xc! energy and potential depending on both occupied and virtual ...
متن کاملJuNoLo - Jülich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory
Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post DFT calculation approach, i.e. by applying the functional on the charge density calculated using any standard DFT code, thus obtaining a new improved val...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2021
ISSN: 1463-9076,1463-9084
DOI: 10.1039/d0cp05173j