We have investigated the electronic structure of TTF-TCNQ under uniaxial compression with ab initio plane-wave pseudopotential calculations within the local-density approximation and generalized gradient approximation. Depending on the compression direction, the constituent molecules are deformed in different ways. ...
NASA Astrophysics Data System (ADS)
The predicted high pressure superionic phases of water and HF are investigated via ab initio molecular dynamics. These phases could potentially be achieved through either static compression with heating or through shock compression. We study water at dens...
National Technical Information Service (NTIS)
Ideal shear strength under superimposed normal stress of cubic covalent crystals (C, Si, Ge, and SiC) is evaluated by ab initio density functional theory calculation. Shear directions in [[Formula: see text
PubMed
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
DTIC Science & Technology
We present a combined experimental and theoretical study on carbon nanodiamonds using Raman and DAC experimentation and ab initio calculations. Our calculations confirm the surface reconstruction to a fullerene-like structure, and indicate compression of ...
Ab initio theoretical investigations of the dynamics and thermodynamics of a compressed Ne crystal performed using a model that explicitly takes account of the deformation of the electronic shells in the dipole approximation are presented. A dynamical matrix based on a non-empirical short-range repulsive potential and integration over ...
The compression of Mg2SiO4, (?-forsterite, ?-wadsleyite and ?-ringwoodite) up to 24 GPa pressure is analysed with the help of two equation of state :first Birch-Murnaghan and second based on ab-initio pseudopotential approach. It is concluded that the EOS based on ab-initio pseudopotential approach show the systematic ...
... Title : Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties. ...
... 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,. ...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point
NASA Technical Reports Server (NTRS)
We present the first systematic {\\em ab initio} study of anti-ferrodistortive (AFD) order in Ruddlesden-Popper (RP) phases of strontium titanate, Sr$_{1+n}$Ti$_n$O$_{3n+1}$, as a function of both compressive epitaxial strain and phase number $n$. We find all RP phases to exhibit AFD order under a significant range of strains, ...
E-print Network
We present a systematic ab initio study of antiferrodistortive (AFD) order in Ruddlesden-Popper (RP) phases of strontium titanate, Sr1+nTinO3n+1 , as a function of both compressive epitaxial strain and phase number n . We find all RP phases to exhibit AFD order under a significant range of strains, recovering the AFD order of bulk ...
A model for the evolution of conduction and valence bands of IIIA-VA (InAs, GaAs, and InP) semiconductors under (001) biaxial strain is developed. The model is based on the ab initio calculations which take into account finite strain dependent relaxation of the reference levels. The results of ab initio full ...
We report herein a series of ab initio simulations of water under both static and shocked conditions. We have calculated the coherent x-ray scattering intensity of several phases of water under high pressure, using ab initio Density Functional Theory (DFT). We provide new atomic scattering form factors for water at ...
DOE Information Bridge
A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab�initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab�initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order ...
This paper presents results obtained in ab initio calculations of the thermodynamic properties of B1 and B2 lithium fluoride under pressure. The data were used to calculate LiF isotherms and isochors at pressures from 0 to 500 GPa and temperatures up to the melting point. Calculated results are compared with available theoretical and experimental data on ...
We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of 12 km/s (longitudinal ...
We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of 12 kms (longitudinal ...
Nano-plasticity of thin single-wall carbon nanotubes under uniaxial compression is investigated through generalized tight-binding molecular dynamics (GTBMD) and ab-initio electronic structure methods. A novel mechanism of nano-plasticity of carbon nanotub...
... 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...
...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
We investigate the capabilities of dynamic compression by intense heavy ion beams to yield information about the high pressure phases of hydrogen. Employing ab initio simulations and experimental data, a new wide range equation of state for hydrogen that covers solid, fluid, gas and plasma phases has been constructed for our ...
Energy Citations Database
We study the behavior of ? cristobalite under anisotropic stresses using constant-pressure ab initio simulations and observe the formation of the anataselike, stishovite, and CaCl2 -type structures depending on the degree of hydrostatic compression. These phase transformations proceed via a tetragonal intermediate phase (phase X-I) ...
An all-atom force field for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is presented. The classical intermolecular interaction potential for TATB is based on single-point energies determined from high-level ab initio calculations of TATB dimers. The newly developed potential function is used to examine bulk crystalline TATB via molecular dynamics ...
... 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 ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Development of Ab-initio Multibody ...
... 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 ...
NASA Website
... 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 ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : AB Initio Propagator Theory of ...
The compression curve of iron is measured up to 205 GPa at 298 K, under quasihydrostatic conditions in a diamond anvil cell. Above 150 GPa, the compression of this metal is significantly higher than previously measured under nonhydrostatic conditions. The same compression curve is also calculated ab ...
Ab initio study reveals that strain can influence graphene's ballistic conductance substantially; however, the effect of biaxial strain is significantly different from that of hydrostatic strain. For hydrostatic strain, tension increases conductance while compression decreases conductance. In contrast, when biaxial ...
We calculate the static structure factor of dense multi-component plasmas. Large scale ab initio finite-temperature DFT molecular dynamics simulations are performed in order to cover the region where a consistent quantum treatment for the electrons is inevitable. Especially, the behavior at small wave numbers k can be inferred from the relation to the ...
We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole
and compression cycles is studied. Ab-initio local- spin-density functional based molecular dynamics simula- tions the Born-Oppenheimer Local-Spin-Density Functional Molecular-Dynamics (BO-LSD-MD) method [28] in inves confining the electrons in the wire is short-ranged (as also found in recent local density functional
In high-pressure isentropic compression experiments (ICE), the pressure is dominated by the cold curve. In order to obtain an accurate semi-empirical cold curve for Ta, we calculate the thermal pressure from ab initio phonon and electronic excitation spectra. The cold curve is then inferred from ultrasonic and shock data. Our empirical ...
Using ab initio pseudopotentials the properties of electrons, phonons and electron-phonon interactions in highly compressed Si have been computed. In particular, the hexagonal phases have been predicted to be superconducting by this calculation. The superconducting transition temperature for hexagonal Si has been measured for pressures ...
The stiffness and plasticity of boron nitride nanotubes are investigated using generalized tight-binding molecular dynamics and ab-initio total energy methods. Due to boron-nitride BN bond buckling effects, compressed zigzag BN nanotubes are found to unde...
We have simulated with in the Density Functional Theory (DFT) spherically cut nano-diamonds from bulk diamond at ambient conditions. The 2.6 nanometer diameter sphere is then allowed to relax at 250K and surface reconstruction is observed. Four hemispherical fullerene like regions form on the surface and while the interior maintains the diamond structure, it undergoes ...
. All ab initio molecular dynamics simulations were performed with the CPMD program.13 Density func and Ernzerhof.14 Core electrons on all atoms were represented by norm- conserving pseudopotentials15). 13 J. H�utter et al., CPMD, Copyright IBM Z�urich Research Laboratory and MPI f�ur Festk
Two approaches for directly computing a molecular heat of formation based on sophisticated ab initio
An overview of the current understanding of ozone depletion chemistry, particularly with regards the
