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

2009
*
arXiv
*
pre-print

We present results that compare

arXiv:0908.1744v3
fatcat:ps4e3tlarrfujiibptslicomj4
*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. ...##
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Using the electron localization function to correct for confinement physics in semi-local density functional theory

2014
*
Journal of Chemical Physics
*

A thorough discussion

doi:10.1063/1.4871738
pmid:24832344
fatcat:7cur2cz7frfpjo4e4pztjh76d4
*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*...##
###
Thermodynamic modeling of the Pd–S system supported by first-principles calculations

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. ...

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

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*...

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

2018
*
Physical Chemistry, Chemical Physics - PCCP
*

We identify

doi:10.1039/c7cp08380g
pmid:29383355
fatcat:o3jmrurcorbxroco25vydyx2tq
*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] . ...##
###
Mixing of equations of state for xenon-deuterium using density functional theory

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. ...

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

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. ...

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

2015
*
Physical Review B
*

We determine N dilute-point-defect diffusion pathways, activation

doi:10.1103/physrevb.91.054301
fatcat:kyqqr6zmffewnleze4wfwecpi4
*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*density*ρ 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*...##
###
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

2012
*
Journal of Chemical Physics
*

, and M06-L local

doi:10.1063/1.3698285
pmid:22482577
pmcid:PMC3331871
fatcat:cfq2ewyiczhbvpqqeepsufja6q
*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 ...##
###
Reactive force field simulation of proton diffusion in BaZrO3using an empirical valence bond approach

2011
*
Journal of Physics: Condensed Matter
*

Reactivity is then incorporated through

doi:10.1088/0953-8984/23/33/334213
pmid:21813946
fatcat:q6gu4nvxkrhnjagoi2msciotlm
*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. ...##
###
Improved hybrid functional for solids: The HSEsol functional

2011
*
Journal of Chemical Physics
*

Range separated hybrid

doi:10.1063/1.3524336
pmid:21241089
fatcat:bzgwjfgcwrejrcraqdixdp3y6a
*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). ...##
###
Density functional theory for transition metals and transition metal chemistry

2009
*
Physical Chemistry, Chemical Physics - PCCP
*

We introduce

doi:10.1039/b907148b
pmid:19924312
fatcat:op5wyiq7yzd2vmsbqtjcw3w7hq
*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. ...##
###
First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

2017
*
Inorganics
*

Yet another method to utilize

doi:10.3390/inorganics5020037
fatcat:siei2adguzfi3g4c5bxdcz5yqq
*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 ...##
###
Big Data meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
[article]

2015
*
arXiv
*
pre-print

molecules at

arXiv:1503.04987v1
fatcat:l65dqjiu75gxtg3c63nfo7fih4
*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. ...##
###
Semilocal density functional theory with correct surface asymptotics

2016
*
Physical review B
*

Semilocal

doi:10.1103/physrevb.93.115127
fatcat:nsrw5pcmgnfrxjv6qqv6vpnj5q
*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] . ...
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