Nonlocal van der Waals density functional: the simpler the better.
نویسندگان
چکیده
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability.
منابع مشابه
Volumetric properties of high temperature, high pressure supercritical fluids from improved van der Waals equation of state
In the present work, a modified equation of state has been presented for the calculation of volumetric properties of supercritical fluids. The equation of state is van der Waals basis with temperature and density-dependent parameters. This equation of state has been applied for predicting the volumetric properties of fluids. The densities of fluids were calculated from the new equation of state...
متن کاملNonlocal van der Waals density functional made simple.
We derive a nonlocal correlation functional that adequately describes van der Waals interactions not only in the asymptotic long-range regime but also at short range. Unlike its precursor, developed by Langreth, Lundqvist, and co-workers, the new functional has a simple analytic form, finite for all interelectron separations, well behaved in the slowly varying density limit, and generalized to ...
متن کاملThermodynamics and Kinetics of Spiro-Heterocycle Formation Mechanism: Computational Study
Reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (Z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (DFT) at B3LYP basis theory. The three-...
متن کاملHighly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study
The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...
متن کاملDetermination of the Second Virial Coefficient for Binary Mixtures of Ar with CH4 and CO using Van der Waals and Dieterici Models
In this paper, we calculate the second virial coefficient for binary mixtures of Ar with CH4 and CO in order to evaluate the performance of equations of state (EOSs). The investigated EOSs are van der Waals (vdW), Redlich-Kwong (RK), Peng-Robinson (PR), Carnahan-Starling–van der Waals (CS-vdW) and Guggenheim-van der Waals (G-vdW) based on van der Waals model. In our work, we also use Dieterici ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 133 24 شماره
صفحات -
تاریخ انتشار 2010