with ultrasoft pseudopotentials as implemented in the VASP (Vienna Ab Initio Simulation Package) software
E-print Network
and pseudopotentials.14-16 Calculations are performed using the VASP (Vienna ab initio simulation package) software are modeled using the Vanderbilt-type ultrasoft pseudopotential included with the VASP software package.23 states. The normal ultrasoft versions of the ...
) method as implemented in the Vienna ab initio simulation package VASP (Bl�ochl, 1994; Kresse and Furthm-to-date computational hardware and software. Of the Fe oxides, hematite (-Fe2O3) is the most stable and the most com
�O liquids11,12 . The calcula- tions were done using the software package VASP24 , which is exceptionally ef
approximation (LDA) [34, 35], as implemented in the Vienna Ab-Initio Simulations Package (VASP) [36) operated at 15 kV and 300 W. Software for data acquisition and analysis have been described previously [26-surface OH groups, which destabilize Cu adatoms, are absent or are a minority species. Acknowledgements: ...
the Vienna ab- initio Simulation Package (VASP).12,13 All calculations used the Perdew-Wang generalized (USPP) defined in VASP14, 15 and the projector augmented (PAW) method.16, 17 In our USPP-GGA14, 15 (PAW analysis software #12;5 supplied by Pan Analytical. One sample was calcined at 1100o C ...
] as implemented in the Vienna ab initio simulation package (VASP) code [31,32] using a 3 3 1 k-point grid, plane methods. These were analyzed using electron direct methods (EDM 2.0.1) software [27] and in-plane atomic bonded to O1 (lower in energy than the alternative O2). Four calculations were performed using ...
pseudopotentials,14,15 as implemented in the highly-efficient Vienna ab initio simulation package (VASP).16,17 We atoms, respectively. TABLE IV. First principles (VASP�GGA) calculated equilib- rium lattice parameter. ACKNOWLEDGMENTS The authors wish to thank Dr. Axel van de Walle for his kind help on the use of ...
the Vienna Ab-initio Simulation package (VASP).36,37 These calculations examine a spatially infinite material than 0.03 eV/�. A reliable stress tensor is required within VASP for accurate #12;7 geometry optimizations. Phys. Rev. B 1992, 46, 6671. (40) Parlinski, K. Software PHONON, 2005. (41) Ackland, G. J. J. ...
-functional theory calcula- tions, as implemented in the Vienna ab initio simulation package VASP code,37 are used are performed with DMol3 module of the Accelrys MATERIALS STUDIO software package. A double numerical basis set are described by the ultrasoft Vanderbilt pseudopotentials39 provided in the ...
calculations have been performed by using VASP software package. G. Kresse and J. Hafner, Phys. Rev. B, 47, 558 has been per- formed using TRANSIESTA-C, a recently developed ab- initio transport software based of the TRANSIESTA-C software is de- scribed in M. Brandbyge et ...
. The Vienna ab-initio simulation package (VASP) [4] is used to compute vari- ous enthalpy values. Starting allows integration of simulation software with grid services to provide a web-based computational simula- tion server can be dynamically reconfigured to include new software and constraints. 1
Core Gen II back-up fuel cell design GCtool Software package developed at ANL for analysis of fuel cells adsorption PSAT Puget Sound Action Team PSAT Vehicle simulation software package developed at Argonne-Vis Ultraviolet-Visual V Vanadium V Volt VASP Vienna Ab-initio Simulation Package VC Vulcan carbon VHTS
a software package. My project was to create this model and find which operational settings would yield properties. Through the use of the Vienna Ab-Initio Simulation Package (VASP), a computational program used the Statistical Package for the Social Science (SPSS) version 11.0 for Windows 95/98. Results were reported
to Shirley,17 the peaks were deconvoluted using the CASA-XPS nonlinear least-squares software.18 III. ABCy /Si(001) alloy layers. The calculations were carried out using the Vienna ab initio simulation package VASP 19 which employs ultrasoft Vanderbilt-type pseudopotentials20 and a plane-wave basis set
as implemented in the Vienna ab initio simulation package (VASP) [6�9]. For the GGA exchange-correlation 0925 All model parameters were evaluated using the Parrot module in Thermo-Calc software [37]. This program
of different carbon bonding configurations15 with the use of the Vienna ab initio simu- 4 #12;lation package (VASP. We used our AViz13,14 software to draw differently coordinated atoms and different bond lengths
) and @' (metastable) phases. First-principles calculations. The Vienna ab-initio simulation package (VASP) [4] is used software and constraints. 1 Introduction - In the last few decades there have been significant ad- vances of microstructures. The Oh- ject Oriented Finite-Element analysis package [9], is used to perform finite
pseudopotential ab initio package, http://hpcrd.lbl.gov/ linwang/petot/petot.html, 2004. 18 #12;[8] http://cms.mpi.univie.ac.at/vasp] http://www.psc.edu/general/software/packages/lsms/. [11] http code VASP [8]) to simulate the 13,824-atom system discussed in this paper would require between 4
carried out by using VASP soft- ware package: G. Kresse and J. Hafner, Phys. Rev. B 47, R558 1993 ; G The methodology of the TRANSIESTA-C software package is de- scribed in: M. Brandbyge, J.-L. Mozos, P. Ordej�n, J-C, a recently developed ab initio transport software based on DFT, localized ...
Polynomial expressions for the elastic tensor coefficients, the bulk, the shear and Young�s moduli, the speed of sound for longitudinal and transverse waves, the equation of state and the x coordinate of the sulfur atom in pyrite are reported based on ab initio calculations in the range of 0-135 GPa. Comparison with published experimental data indicates ...
NASA Astrophysics Data System (ADS)
By employing the commercial software nanoMos and Vienna ab Initio Simulation Package ( VASP), the performance of nano-wire field-effect transistors is investigated. In this paper, the Density-Gradient Model (DG Model) is used to describe the carrier transport behavior of the nano-wire transistor under quantum ...
A symmetry-general approach for the least-squares, therefore precise, extraction of elastic coefficients for strained materials is reported. It analyzes stresses calculated ab initio for properly selected strains. The problem, its implementation, and its solution strategy all differ radically from a previous energy-strain approach that we published last ...
The timely integration of crystal structure databases, such as CRYSTMET, ICSD etc., with quantum software, like VASP, OresteS, ElectrA etc., allows ab initio cell and structure optimization on existing pure-phase compounds to be performed seamlessly with just a few mouse clicks. Application to the optimization of ...
PubMed
Such trained functions can then be used either for {\\em ab-initio} prediction or ... Category 3: Optimization Software and Modeling Systems (Parallel Algorithms ) ...
Using the ab initio VASP-PAW method with the generalized gradient approximation, the magnetic behavior of wurtzite-like beryllium oxide (BeO) without magnetic impurities has been predicted. Our results indicate the transformation of non-magnetic insulator BeO into magnetic half-metal at the substitution of oxygen atoms by carbon or in ...
Sch�ffel Ab initio Quantum Chemical Calculations with GAMESS-UK and GAUSSIAN90 Program Packages: ~ . , ISSN 0933-789X #12;Ab initio Quantum Chemical Calculations with GAMESS-UK and GAUSSIAN90 Program Packages Berlin 31 w Abstract Two commercial available molecular electronic structure ...
different HPCx software configurations, between August and November, 2004. VASP, which stands for Vienna Ab website [1] and gives a general description of what VASP is used for. VAMP/VASP is a package of profiling VASP, the underlying software stack on HPCx was updated from ...
This thesis is on the development of the ORR on Pd-Cu alloys in acid medium. Density Functional Theory (DFT) was used to determine the intrinsic properties of the alloys. The alloys were fabricated by RF sputtering on glassy carbon support and chemical salt reduction on carbon support. They characterised by electrochemical methods and correlations were made between the intrinsic properties and the ...
Quantum-mechanical molecular dynamics have been used to investigate structural and physical properties of the 1/1 approximant of the icosahedral Al-Cu-Fe quasicrystal. Particular local structural arrangements of atoms, referred to here as clusters, have been analyzed with respect to their properties within the crystal structure. Artificial strain and cracks have been introduced to probe their ...
In the equilibrium immiscible Ru-Pd system, the total energies for five possible structures, i.e., A15, D09, D019, L12, and L60, with a stoichiometry of RuPd3 were calculated as a function of lattice constants, based on the Vienna Ab Initio Simulation Package (VASP). The calculation results predicted that the D019, L12, and L60 ...
Ab initio density functional theory calculations are carried out in order to predict the evolution of structural materials under aggressive working conditions such as cases with exposure to corrosion and irradiation, as well as to predict and investigate the properties of functional materials for photovoltaic energy applications. Structural metallic ...
Solid metallic membranes are used to separate hydrogen from other gases for clean energy applications. In order to create cheaper, more effective membranes for hydrogen separation, it is desirable to model hydrogen transport through the membrane. Amorphous metal membranes in particular have potential for this type of application due to low expense and high theoretical hydrogen capacity. We ...
UTChem is a quantum chemistry software developed by Hirao's group at the University of Tokyo. UTChem is a research product of our work to develop new and better theoretical methods in quantum chemistry.
Energy Citations Database
The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials on an atomistic level. As the behavior of atoms and electrons is governed by the laws of quantum mechanics, accurate and efficient techniques for solving the basic quantum-mechanical equations for very complex many-atom, many-electron systems are required. The ...
Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to significant advances in the ...
Motivated by recent experimental realizations of quintuple atomic layer films of Bi2Te3, the thermoelectric figure of merit ZT of the quintuple layer is calculated and found to increase by a factor of 10 (ZT=7.15) compared to that of the bulk at room-temperature. The large enhancement in ZT results from the change in the distribution of the valence band density of modes brought about by the ...
The ab initio VASP PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of wurtzite-like beryllium oxide (BeO) doped with all 3d metals. Adding of 3d metal ions into BeO transforms the initial non-magnetic insulator BeO into series of magnetic and non-magnetic ...
Ab initio calculations (VASP) are performed on hydrogen containing Fe4N:Fe4NHn,n=0,1,2,3. Effects of hydrogen on structural and magnetic properties are pointed out. For n=3 the calculated magnetization (177 emu/g) is close to the experimental value obtained from oxalate precursors in fluidized bed reactors. From this result, we show ...
During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science-promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for ...
Motivated by recent experimental results, ootnotetextD. Teweldebrhan, V. Goyal and A. A. Balandin, Nano Lett. 10, 1209 (2010); D. Teweldebrhan, V. Goyal, M. Rahman, and A. A. Balandin, Appl. Phys. Lett. 96, 053107 (2010); Y. Zhang et al., Nat. Phys. 6, 584 (2010). we derive the thermoelectric parameters of a Bi2Te3 film of one quintuple layer thickness. Our results show approximately ten times ...
Three sets of crystal-structure data reported for AlVO(4) from two powder-XRD studies and a density functional theory (DFT) investigation, employing the Vienna ab initio simulation package (VASP), have been examined and refined using the DFT structure-optimization scheme implemented in the WIEN2k software. The ...
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
DTIC Science & Technology
Present local and semilocal functionals show significant errors, for instance, in the energetics of small molecules and in the description of band gaps. One possible solution to these problems is the introduction of exact exchange and hybrid functionals. A plane-wave-based algorithm was implemented in VASP (Vienna ab-initio simulation package) to allow for ...
The structural and theoretical possibility of lithium vanadium oxide as next generation negative material for advanced Li-ion batteries is discussed. The initial and charged Li1.1V0.9O2 compounds show and hexagonal structures respectively from XRD analysis. The electronic structure and chemical bonding of the Li2.1V0.9O2 and Li1.1V0.9O2 are studied by two kinds of first-principles calculations, ...
This report describes the results generated during phase 1 of this project. During this phase, the main tools that are used to compute the thermal neutron scattering kernels for graphite, beryllium, beryllium oxide, zirconium hydride, light water, polyethylene were implemented and tested. This includes a modified NJOY/LEAPR code system, the GASKET code, and the ab ...
In an attempt to identify new electrochemically stable catalyst supports for electrolysis of water, the electronic structure of SnO2 doped with different fluorine concentrations has been calculated using the Vienna ab-initio simulation package (VASP) in the projector-augmented wave (PAW) method with the general gradient approximation (GGA) for conducting ...
Partitioning of radioactive isotopes in the Earth's interior is of great importance to the thermal and dynamic state and evolution of the Earth as radioactive decay provides an important source of energy for mantle dynamics. As a consequence, enriched (or depleted) reservoirs in the mantle can influence the energy balance in geodynamics. Due to the recently discovered phase transition in MgSiO3 ...
The theoretical description of chemical reactions was until recently limited to a 'static' approach in which important parameters such as the rate constant are deduced from the local topology of the potential energy surface close to minima and saddle points. Such an approach has, however, serious limitations. The growing computational power allows us now to use advanced simulation techniques to ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... COMPENDIUM OF AB INITIO CALCULATIONS ...
... Accession Number : ADA219907. Title : An Ab Initio Study of the Geometry and Rotational Barrier of 4- Phenylimidazole. ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Calculations of the ...
... Title : Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. ...
... Title : AB Initio Quantum Chemical Investigations of Solubilities in Supercritical Solutions. Descriptive Note : Conference Paper,. ...
Nanometer thin intergranular glassy films (IGFs) form in polycrystalline ceramics during sintering at high temperatures. The structure and properties of these IGFs are significantly changed by doping with rare earth elements. We have performed highly accurate large-scale ab initio calculations of the mechanical properties of both undoped and Yittria doped ...
: Access to high-performance computing power remains crucial for many computational chemistry problems. Unfortunately, traditional supercomputers or cluster computing solutions from commercial vendors remain very expensive, even for entry level configurations, and are therefore often beyond the reach of many small to medium-sized research groups and universities. Clusters of networked commodity ...
First-principles calculations using the Vienna Ab Initio Simulation Package (VASP) have been performed in order to scrutinize the hydrogen�graphene interaction. Emphasis has been placed on how surface relaxation and the prior chemisorption of one, two and three hydrogen atoms on graphene affect the adsorption properties of an ...
We applied the locally self-consistent multiple scattering (LSMS) method to the study of Fe-based bulk amorphous metals. The LSMS method is an order-N approach to the electronic structure calculation for solid state materials based on density functional theory and local (spin) density approaximation. Using LSMS method, we performed electronic structure calculations for the 100-atom supercell ...
The availability of ab initio electronic calculations and the concomitant techniques for deriving the corresponding lattice dynamics have been used profusely for calculating thermodynamic and vibrational properties of semiconductors, as well as for their dependence on isotopic masses. The latter have been compared with experimental data for elemental and ...
Structure determination of a novel macromolecular complex via single-particle electron microscopy depends upon overcoming the challenge of establishing a reliable 3-D reconstruction using only 2-D images. There are a variety of strategies that deal with this issue, but not all of them are readily accessible and straightforward to use. We have developed a "toolbox" of ab ...
Structure determination of a novel macromolecular complex via single-particle electron microscopy depends upon overcoming the challenge of establishing a reliable 3-D reconstruction using only 2-D images. There are a variety of strategies that deal with this issue, but not all of them are readily accessible and straightforward to use. We have developed a �toolbox� of ab ...
PubMed Central
The purpose of this research was the development and application of theoretical/computational methods for accurate predictions of the rates of reactions in many-atom systems. The specific aim was to improve computational methods for studying the chemical dynamics of large, complex systems and to obtain a better understanding of the chemical reactions involving large polyatomic molecules and ...
Model-based, three-dimensional (3D) image reconstruction procedures require a starting model to initiate data analysis. We have designed an ab initio method, which we call the random model (RM) method, that automatically generates models to initiate structural analysis of icosahedral viruses imaged by cryo-electron microscopy. The robustness of the RM ...
and Vanderbilt ultrasoft pseudopotentials as implemented in the VASP software (http://cms.mpi.univie.ac.at/vasp/vasp package7 (http://dasher.wustl.edu/tinker). AMBER98 is used here to facilitate the study of nonadditive
Ab-initio quantum mechanical calculations support experimental evidence that several percent potassium (K) can be alloyed into iron (Fe) at high pressure, suggesting that K may have been incorporated into the iron-rich core during and after core segregation. This alloying process is of great importance to the thermal state and history of Earth's deep interior as radioactive ...
extension of the effective index method," Optica Applicata, Vol. 36, No. 1, 51�56, 2006. 2. MEEP, "Free finite-difference time-domain simulation software package developed at MIT," http://www.ab-initio.mit.edu/meep
.3�m , - 1.145 = 1.9�m ] EIM, holes eff = 1 EIM, holes eff = 1.4452 3D FDTD, MEEP The VEIM predictions(1):51�56, 2006. [2] MEEP. Free finite-difference time-domain simulation software package developed at MIT. http://www.ab-initio.mit.edu/meep
BackgroundProtein structures are critical for understanding the mechanisms of biological systems and, subsequently, for drug and vaccine design. Unfortunately, protein sequence data exceed structural data by a factor of more than 200 to 1. This gap can be partially filled by using computational protein structure prediction. While structure prediction Web servers are a notable option, they often ...
The mechanical properties and electronic structure of alpha- and beta-tricalcium phosphate (TCP) crystals are studied by using two ab initio density functional methods, the Vienna Ab initio Simulation Package (VASP) and the orthogonalized linear combination of atomic orbitals method. Based on ...
VAKIG with 100, VASP with 26 and GOL with 22 (the later as of April, 2003). The market-share expressed ..... some of the software packages related to the ...
NASA Website
... AB-INITIO SIMULATION OF a/2110> ... 4. TITLE AND SUBTITLE AB-INITIO SIMULATION OF a/2110> SCREW DISLOCATIONS γ-TiAl 5c. ...
... ADP012740 TITLE: Ab Initio Study on Spin Polarization of III-V Compound Tips ... Ab initio study on spin polarization of III-V compound tips ...
Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The o...
National Technical Information Service (NTIS)
...with this part. The certificate shall be void ab initio for those vehicles causing the...issued, and the certificate may be deemed void ab initio. (C) The manufacturer...with this part. The certificate shall be void ab initio for those vehicles causing...
Code of Federal Regulations, 2010
In this work we study current-voltage characteristics in transport molecular junctions with a 1,4-benzene dithiol molecule as a bridge by using different ab initio electron propagator methods such as OVGF and P3 which are both programs in a Gaussian software package. The current-voltage characteristics are calculated for different ...
Computational studies implementing Density Functional Theory (DFT) methods have become very popular in the Materials Sciences in recent years. DFT codes are now used routinely to simulate properties of geomaterials�mainly silicates and geochemically important metals such as Fe. These materials are ubiquitous in the Earth�s mantle and core and in terrestrial exoplanets. Because of computational ...
... ADP023770. Title : ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper. ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... of Molecular Modelling and Ab initio Molecular ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : New AB Initio Based Density ...
... Ab initio Energies Calculated Using 3 ... of the Transition States (TS ... Descriptors : *TRANSITIONS, *MOLECULES, COMPUTATIONS, COMPARISON ...
... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : An Ab Initio Study of Solid ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : An AB Initio Study of Dimethyl ...
... Accession Number : ADA523968. Title : Ab-initio Simulations of Molten Ni Alloys. Descriptive Note : Journal article (preprint). ...
... Title : Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper (preprint). ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab-Initio Molecular Dynamics Simulations ...
... We carried out ab-initio quantum chemical calculations on these energetic cyclic ethers and generated the electrostatic molecular potential contour ...
Ab initio quantum chemical techniques have been used to investigate weakly bund complexes of H20 and SO2. An energy gradient program was used to ...
... Accession Number : ADA351780. Title : Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions. Descriptive Note : Final rept. ...
... Ab initio study on atomic structures and physical properties of CdSe quantum nanodots ... Figure 2. Diagram of covered nanodots. ...
... Title : Ab Initio Study on Atomic Structures and Physical Properties of CdSe Quantum Nanodots. Descriptive Note : Final rept. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of the Structure ...
... Rydberg I 'Flu state. Demoulin and Jungen (1974) used an ab initio quantum chemical approach, but only at the SCF level ...
... moment has been cancelled a priori for the electronic transition as a function of R(CC), using ab initio quantum chemical techniques including state ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of Ultracold ...
1 AB INITIO STUDIES ON HEXAVALENT PHOSPHORUS COMPOUNDS Ashley L. Wilson* Aberdeen High School Aberdeen, Maryland 21001 ...
... Accession Number : ADA436055. Title : Ab Initio Studies on Hexavalent Phosphorus Compounds. Descriptive Note : Conference paper. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Relativistic Study of ...
... Accession Number : ADA440631. Title : Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes. Descriptive Note : Journal article. ...
... Accession Number : ADA270577. Title : Ab Initio Potential Energy Surface for the H + OCS Reaction. Descriptive Note : Final rept. ...
... [2"- ARMY RESEARCH LABORATORY [C Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets ...
... Results of this study substantiate findings from an earlier quantum chemical study using a lower ... for (I) and (II) based on the earlier ab initio study. ...
... Ab initio direct trajectory simulation on hydrogen atom transfer in 7-azaindole in the electronic excited state with assist of water molecules ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab Initio Direct Trajectory Simulation on ...
... Title : Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3 ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab Initio Calculation of Intermolecular ...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : AB Initio Propagator Theory of ...
