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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2008, Volume 78, Issue 7
We present a modification of the Delta self-consistent field (Delta SCF) method of calculating energies of excited states in order to make it applicable to... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | INVERSE-PHOTOEMISSION | ELECTRON-GAS | DESORPTION | STATES | EXCITATION-ENERGIES | GREENS-FUNCTION | SYSTEMS | DENSITY-FUNCTIONAL THEORY
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 04/2011, Volume 83, Issue 13
Highly optimized embedded-atom-method (EAM) potentials have been developed for 14 face-centered-cubic (fcc) elements across the periodic table. The potentials... 
AUGMENTED-WAVE METHOD | LATTICE-DYNAMICS | PHYSICS, CONDENSED MATTER | THERMOPHYSICAL PROPERTY MEASUREMENTS | MOLECULAR-DYNAMICS | THERMAL-EXPANSION | SURFACE FREE-ENERGIES | STACKING-FAULT ENERGIES | AB-INITIO CALCULATIONS | 300 DEGREES K | FORCE-MATCHING METHOD
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/2011, Volume 133, Issue 40, pp. 16285 - 16290
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO... 
AUGMENTED-WAVE METHOD | FILMS | BC3 | PLANAR CARBON | CLUSTERS | AB-INITIO | GRAPHENE | TETRACOORDINATE | NANOTUBES | BERRYS PHASE | CHEMISTRY, MULTIDISCIPLINARY | High temperature chemistry | Molecular structure | Graphene | Analysis | Chemical bonds | Chemical properties | Research | nanostructure | NANOSCIENCE AND NANOTECHNOLOGY | SOLAR ENERGY | boron | graphene
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2012, Volume 137, Issue 22, pp. 224108 - 224108
A structure prediction method for layered materials based on two-dimensional (2D) particle swarm optimization algorithm is developed. The relaxation of atoms... 
AUGMENTED-WAVE METHOD | CRYSTAL-STRUCTURE PREDICTION | GLOBAL OPTIMIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GRAPHENE | SIMULATION | 1ST PRINCIPLES | ELECTRONIC-STRUCTURE
Journal Article
Nanoscale, ISSN 2040-3364, 09/2014, Volume 6, Issue 17, pp. 10216 - 10223
Colored TiO2 has attracted enormous attention due to its visible light absorption and excellent photocatalytic activity. In this report, we develop a simple... 
AUGMENTED-WAVE METHOD | PHYSICS, APPLIED | NANOTUBE ARRAYS | MATERIALS SCIENCE, MULTIDISCIPLINARY | METAL-ION DOPANTS | NANOSCIENCE & NANOTECHNOLOGY | NANOWIRE ARRAYS | CHEMISTRY, MULTIDISCIPLINARY | VISIBLE-LIGHT | NANOPARTICLES | ABSORPTION | QUANTUM-SIZED TIO2 | FUNCTIONALS | WATER
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 08/2007, Volume 19, Issue 32, pp. 326220 - 326220 (23)
A new analytic bond-order potential for iron is presented that has been fitted to experimental data and results from first-principles calculations. The... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | AB-INITIO | PHONON-DISPERSION CURVES | INTERATOMIC POTENTIALS | COMPUTER-SIMULATION | PHASE-STABILITY | FREE-ENERGIES | MOLECULAR-DYNAMICS SIMULATIONS | TRANSITION-METALS | ELECTRON-IRRADIATED IRON
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2006, Volume 74, Issue 3
Algorithmic details and results of fully frequency-dependent G(0)W(0) calculations are presented. The implementation relies on the spectral representation of... 
AUGMENTED-WAVE METHOD | ELECTRONIC-PROPERTIES | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | RESPONSE FUNCTIONS | APPROXIMATION | SEMICONDUCTORS | SOLIDS | PARTICLE BAND-STRUCTURE | SPACE-TIME METHOD | SELF-ENERGY
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2012, Volume 85, Issue 24
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2010, Volume 82, Issue 11
The structures and energies of oxygen-deficient rutile TiO2 were calculated using density-functional theory. The electronic interactions are described within... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | DEFECTS | DOPED TIO2 | APPROXIMATION | ELECTRICAL-CONDUCTIVITY | TOTAL-ENERGY CALCULATIONS | TITANIUM-DIOXIDE | BASIS-SET | DEPENDENCE | SURFACES
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 2/2012, Volume 131, Issue 2, pp. 1 - 10
Journal Article
by Li, SC and Weng, MY and Jie, JS and Zheng, JX and Pan, F and Wang, LW
EPL, ISSN 0295-5075, 08/2018, Volume 123, Issue 3
It is important to accurately predict the band gaps of crystals, including organic crystals, with low computational cost. Despite the significant... 
AUGMENTED-WAVE METHOD | INSULATORS | ELECTRON-GAS | APPROXIMATION | PHYSICS, MULTIDISCIPLINARY | ORBITAL ENERGIES | SEMICONDUCTORS | AB-INITIO | TOTAL-ENERGY CALCULATIONS | DENSITY-FUNCTIONAL THEORY | BASIS-SET
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 04/2015, Volume 91, Issue 13, pp. np - np
Understanding the ionic conduction in solid electrolytes in contact with electrodes is vitally important to many applications, such as lithium ion batteries.... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | FILM ANODE | FLUOROETHYLENE CARBONATE | NATIVE DEFECTS | LITHIUM-FLUORIDE | TOTAL-ENERGY CALCULATIONS | VINYLENE CARBONATE | BATTERY ANODES | ELASTIC BAND METHOD | ATOMIC LAYER DEPOSITION | Electrodes | Condensed matter | Ionic conductivity | Density functional theory | Formations | Solid electrolytes | Contact | Defects
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 04/2010, Volume 81, Issue 14
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | AB-INITIO CALCULATIONS | INTERATOMIC POTENTIALS | TOTAL-ENERGY CALCULATIONS | TRANSITION-METALS | BCC METALS | SCREW DISLOCATIONS | DISSOCIATIVE ADSORPTION | CENTERED-CUBIC METALS | Physics - Materials Science
Journal Article
Journal of Materials Chemistry A, ISSN 2050-7488, 08/2015, Volume 3, Issue 39, pp. 19974 - 19979
Tin telluride (SnTe) has recently attracted lots of interest due to its potential thermoelectric application as a lead-free rock-salt analogue of PbTe.... 
AUGMENTED-WAVE METHOD | ENERGY & FUELS | PBTE | MATERIALS SCIENCE, MULTIDISCIPLINARY | ENHANCEMENT | CHEMISTRY, PHYSICAL | CONVERGENCE | POWER | LOW THERMAL-CONDUCTIVITY | BULK THERMOELECTRICS | DENSITY-OF-STATES | EFFICIENCY | Lead tellurides | Vacancies | Tin | Electronics | Coefficients | Valence band | Thermoelectricity | Manganese
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2014, Volume 140, Issue 17, pp. 174104 - 174104
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2015, Volume 91, Issue 21
Thermodynamic properties of ZrC are calculated up to the melting point (T-melt approximate to 3700 K), using density functional theory (DFT) to obtain the... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | METALS | 1ST-PRINCIPLES | ELASTIC PROPERTIES | STABILITY | SILICON | TOTAL-ENERGY CALCULATIONS | EMBEDDED-ATOM POTENTIALS | BASIS-SET | Thermodynamics | Computer simulation | Dynamics | Mathematical analysis | Mathematical models | Anharmonicity | Thermodynamic properties | Free energy
Journal Article
Computer Physics Communications, ISSN 0010-4655, 11/2015, Volume 196, pp. 439 - 445
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 03/2017, Volume 696, pp. 470 - 480
Journal Article