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Calculation of chemical reaction energies using the AM05 density functional [article]

Richard P. Muller, Ann E. Mattsson, Curtis L. Janssen
2009 arXiv   pre-print
We present results that compare the accuracy of the AM05 density functional to a set of chemical reaction energies.  ...  Our results show that, in general, the AM05 functional performs nearly as well as the other "pure" density functionals, but none of these perform as well as the hybrid B3LYP functional.  ...  We then compute a wide range of chemical reaction energies using the total energies from these calculations. Our results suggest that, although none of the pure density functionals (i.e.  ... 
arXiv:0908.1744v3 fatcat:ps4e3tlarrfujiibptslicomj4

Using the electron localization function to correct for confinement physics in semi-local density functional theory

Feng Hao, Rickard Armiento, Ann E. Mattsson
2014 Journal of Chemical Physics  
A thorough discussion of this system leads us to promote the cell geometry of CuO as a useful benchmark for future semi-local functionals.  ...  We use a model of a confined electron gas based on the harmonic oscillator to show that regions with high ELF directly coincide with regions where common exchange energy functionals have large errors.  ...  It has also been shown that while not performing as well as more specialized chemistry functionals, AM05 performs approximately as well as other semi-local functionals on a selection of chemical reaction  ... 
doi:10.1063/1.4871738 pmid:24832344 fatcat:7cur2cz7frfpjo4e4pztjh76d4

Thermodynamic modeling of the Pd–S system supported by first-principles calculations

Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom
2010 Calphad  
The present density functional theory (DFT) calculations using various exchange-correlation functionals, pseudopotentials and settings demonstrate that using the PBEsol functional reproduces the experimental  ...  The phase stability of this system is further investigated using first-principles calculations, confirming that the five intermetallic compounds reported are stable phases.  ...  A. 3 . 3 Convex hull plot of Pd-S alloys from the present DFT calculations using the AM05 gradient-corrected exchange functional. Fig.  ... 
doi:10.1016/j.calphad.2010.07.002 fatcat:4hp4vg3nvzhuvh2cc3ueo45aje

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

A Stroppa, G Kresse
2008 New Journal of Physics  
The applied functionals include the gradient corrected PBE and BLYP functional, and the corresponding hybrid Hartree-Fock density functionals HSE and B3LYP.  ...  The discussion includes a revised version of the PBE functional specifically optimized for bulk properties and surface energies (PBEsol), a revised version of the PBE functional specifically optimized  ...  This interest is also strongly driven by the importance of CO for many technologically relevant reactions. 3 In this light, it is unsatisfactory that state of the art density functional calculations  ... 
doi:10.1088/1367-2630/10/6/063020 fatcat:tdhxayjt6fhbblqa3k7xduykkm

New carbon allotropes in sp + sp3 bonding networks consisting of C8 cubes

Jian-Tao Wang, Changfeng Chen, Hiroshi Mizuseki, Yoshiyuki Kawazoe
2018 Physical Chemistry, Chemical Physics - PCCP  
We identify using ab initio calculations new types of three-dimensional carbon allotrope constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C8 lattice.  ...  A hybrid density functional method based on the Heyd-Scuseria-Ernzerhof scheme (HSE06) [45] was used to calculate electronic properties.  ...  COMPUTATIONAL METHOD Our calculations were carried out using the density functional theory as implemented in the Vienna ab initio simulation package (VASP) [42] .  ... 
doi:10.1039/c7cp08380g pmid:29383355 fatcat:o3jmrurcorbxroco25vydyx2tq

Mixing of equations of state for xenon-deuterium using density functional theory

Rudolph J. Magyar, Thomas R. Mattsson
2013 Physics of Plasmas  
Density functional theory (DFT) at elevated-temperature is used to assess the thermodynamics of the xenon-deuterium mixture at different mass ratios.  ...  Accurate EOS models are crucial to achieve high-fidelity hydrodynamics simulations of many high-energy-density phenomena, for example inertial confinement fusion and strong shock waves.  ...  Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S.  ... 
doi:10.1063/1.4793441 fatcat:6ydys4ohqjfzfgkpriwzh57ori

Ab initiodensity-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics

Jürgen Hafner
2010 Journal of Physics: Condensed Matter  
The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an  ...  the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes.  ...  Acknowledgments The contributions of M Krajčí, R Grybos, D Spišák, P Blonski and S Dennler to the case studies discussed above are gratefully acknowledged.  ... 
doi:10.1088/0953-8984/22/38/384205 pmid:21386539 fatcat:bnchnj3ipfcdnmvwc2zjly3joy

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

D. G. Sangiovanni, B. Alling, P. Steneteg, L. Hultman, I. A. Abrikosov
2015 Physical Review B  
We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature.  ...  In most cases, Frenkel-pair N I and N V recombine within a fraction of ns; ∼50% of these processes result in the exchange of two nitrogen lattice atoms (N−N Exc ).  ...  (5) where F i is the energy to embed atom i within the electron densityρ i , ϕ ij (R ij ) is the pair interaction of atoms i and j as a function of separation distance R ij , and S ij is a screening function  ... 
doi:10.1103/physrevb.91.054301 fatcat:kyqqr6zmffewnleze4wfwecpi4

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Roberto Peverati, Donald G. Truhlar
2012 Journal of Chemical Physics  
, and M06-L local density functionals and the HSE screened-exchange hybrid nonlocal density functional; and for a subset of 13 lattice constants we also compare the mean errors to those of the AM05 and  ...  The tests show that, of the ten functionals tested against all 65 data, the SOGGA, PBEsol, and HSE functionals are the most accurate for lattice constants, whereas the HSE, M11-L, and M06-L density functionals  ...  Self-interaction errors are also often largely responsible for the underestimation of chemical reaction barrier heights 4, 6 and HOMO-LUMO gaps and for the overestimation of polarizabilities and hyperpolarizabilities  ... 
doi:10.1063/1.3698285 pmid:22482577 pmcid:PMC3331871 fatcat:cfq2ewyiczhbvpqqeepsufja6q

Reactive force field simulation of proton diffusion in BaZrO3using an empirical valence bond approach

Paolo Raiteri, Julian D Gale, Giovanni Bussi
2011 Journal of Physics: Condensed Matter  
Reactivity is then incorporated through the use of the empirical valence bond model.  ...  Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO3 have been determined.  ...  Acknowledgments We thank the Australian Research Council for funding through the Discovery grant DP0986999, as well as iVEC and NCI for providing computing resources.  ... 
doi:10.1088/0953-8984/23/33/334213 pmid:21813946 fatcat:q6gu4nvxkrhnjagoi2msciotlm

Improved hybrid functional for solids: The HSEsol functional

Laurids Schimka, Judith Harl, Georg Kresse
2011 Journal of Chemical Physics  
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened  ...  Coulomb hybrid functional We introduce the hybrid functional HSEsol.  ...  ACKNOWLEDGMENTS This work has been supported by the Austrian Fonds zur Förderung der wissenschaftlichen Forschung within the Wissenschaftskolleg W4 and the START project Y218, and the SFB VICOM (F41).  ... 
doi:10.1063/1.3524336 pmid:21241089 fatcat:bzgwjfgcwrejrcraqdixdp3y6a

Density functional theory for transition metals and transition metal chemistry

Christopher J. Cramer, Donald G. Truhlar
2009 Physical Chemistry, Chemical Physics - PCCP  
We introduce density functional theory and review recent progress in its application to transition metal chemistry.  ...  Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra,  ...  This work was supported in part by the US Air Force Office of Scientific Research under grant no. FA9550-08-1-018 and the US National Science Foundation under grants CHE-0610183 and CHE07-04974.  ... 
doi:10.1039/b907148b pmid:19924312 fatcat:op5wyiq7yzd2vmsbqtjcw3w7hq

First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

Anders Hellman, Baochang Wang
2017 Inorganics  
Yet another method to utilize the energy of sunlight is to use the energy to break chemical bonds, thereby storing energy in a chemical form.  ...  A schematic energy diagram of the basic principles of water splitting by a photoelectrochemical cell using a photoanode (photoactive semiconductor material) for the oxygen evolution reaction (OER) and  ...  This was done by calculating the difference in Gibbs free energy for each reaction step and, by use of the linear scaling relations, expressing each reaction intermediate as a function of one of these  ... 
doi:10.3390/inorganics5020037 fatcat:siei2adguzfi3g4c5bxdcz5yqq

Big Data meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach [article]

Raghunathan Ramakrishnan and Pavlo O. Dral and Matthias Rupp and O. Anatole von Lilienfeld
2015 arXiv   pre-print
molecules at density functional theory level of accuracy.  ...  Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry.  ...  molecules at density functional theory level of accuracy.  ... 
arXiv:1503.04987v1 fatcat:l65dqjiu75gxtg3c63nfo7fih4

Semilocal density functional theory with correct surface asymptotics

Lucian A. Constantin, Eduardo Fabiano, J. M. Pitarke, Fabio Della Sala
2016 Physical review B  
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good  ...  Here, we derive, within the semilocal density functional theory formalism, an exact condition for the image-like surface asymptotics of both the exchange-correlation energy per particle and potential.  ...  We recall that 1/ 1 + α(r) 2 is the electron localization function, often used in the characterization of chemical bonds [29] .  ... 
doi:10.1103/physrevb.93.115127 fatcat:nsrw5pcmgnfrxjv6qqv6vpnj5q
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