Transferable ionic simulation models from ab initio calculations

Transferable ionic simulation models from ab initio calculations

Extended ionic models are discussed which account for an ion's response to the environment (for example, polarisation or a change in size and shape) and hence introduce a many-body character. Large-scale simulations are shown to be possible within this framework. The development of high level a...

Deskribapen osoa

Xehetasun bibliografikoak
Egile nagusia:	Wilson, M
Formatua:	Conference item
Argitaratua:	2000

Antzeko izenburuak

Extended ionic models from ab initio calculations
nork: Wilson, M
Argitaratua: (2000)

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M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
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Rotating Neutron Stars with Relativistic Ab Initio Calculations
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Ab initio calculation of energy levels for phosphorus donors in silicon
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Ab-initio simulation of hydrogenated graphene properties
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Ab initio condensed matter calculations on the QCD Teraflops computer
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Polydopamine and eumelanin molecular structures investigated with ab initio calculations
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Ab initio Calculation of the np → dy Radiative Capture Process
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Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
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Argitaratua: (2006)

Ab initio calculation of vibrational frequencies of AsO glass
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Argitaratua: (2010)

Ab initio calculation of the electronic structure of Fe and Cr interlayers
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Ab-initio calculations for the structural properties of Zr-Nb alloys
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Ab-initio simulation of novel solid electrolytes
nork: Richards, William D. (William Davidson)
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<it>Ab initio </it>modeling of small proteins by iterative TASSER simulations
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Argitaratua: (2007-05-01)

Electronic properties of several two dimensional halides from ab initio calculations
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Argitaratua: (2019-04-01)

Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search
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AB INITIO CALCULATION OF CAGE-LIKE SILOXANES AND METALLOSILOXANE STRUCTURE FORMATION
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Ab initio calculations on structure and stability of BN/CC isosterism in azulene
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