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searching for Pseudopotential 34 found (66 total)

PARSEC (479 words) [view diff] exact match in snippet view article find links to article

molecules using density functional theory (DFT). The acronym stands for Pseudopotential Algorithm for Real-Space Electronic Calculations. It solves the Kohn–Sham

James Franck Institute (296 words) [view diff] exact match in snippet view article find links to article

metallurgy at Los Alamos and the institute made early advances in pseudopotential theory and study of the Fermi surface. The Institute was an early pioneer

GW approximation (1,081 words) [view diff] exact match in snippet view article find links to article

plane-wave pseudopotential method BerkeleyGW - plane-wave pseudopotential method CP2K - Gaussian-based low-scaling all-electron and pseudopotential method

Bethe–Salpeter equation (1,515 words) [view diff] exact match in snippet view article find links to article

S2CID 32913032. Yambo - plane-wave pseudopotential BerkeleyGW – plane-wave pseudopotential ExC - plane-wave pseudopotential Fiesta - Gaussian all-electron

Mike Payne (physicist) (326 words) [view diff] exact match in snippet view article

University of Cambridge. He is the creator of first principles total energy pseudopotential code CASTEP and has been involved in the development of the linear

Alex Grossmann (1,148 words) [view diff] exact match in snippet view article find links to article

The one particle theory of periodic point interactions (1980) Fermi pseudopotential in higher dimensions (1981) Class of potentials with extremely narrow

GNU Archimedes (1,157 words) [view diff] exact match in snippet view article find links to article

A Full-band E(K) relation can be obtained using the semi-empirical pseudopotential method. A simple 2D diode simulation using Archimedes. The diode is

Digital ion trap (5,225 words) [view diff] exact match in snippet view article find links to article

theory which includes but is not limited to stability diagrams, the pseudopotential model, and more recently digital quadrupole acceptance. In parallel

Thorium monoxide (452 words) [view diff] exact match in snippet view article find links to article

Skripnikov, L. V. (2016-12-07). "Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search". The Journal

FLEUR (1,476 words) [view diff] exact match in snippet view article find links to article

Rici; Singh, D.; Krakauer, H. (15 March 1991). "All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method"

Diatomic carbon (1,124 words) [view diff] exact match in snippet view article find links to article

Troullier, N.; Wu, K.; Saad, Y. (1994). "Higher-order finite-difference pseudopotential method: An application to diatomic molecules". Physical Review B. 50

Folded spectrum method (258 words) [view diff] exact match in snippet view article find links to article

ISSN 0031-899X. Wang, Lin Wang; Zunger, Alex (1994). "Electronic Structure Pseudopotential Calculations of Large (.apprx.1000 Atoms) Si Quantum Dots". The Journal

Monte Carlo methods for electron transport (5,007 words) [view diff] exact match in snippet view article find links to article

A Full-band E(K) relation can be obtained using the semi-empirical pseudopotential method. Both drift diffusion (DD) and the hydrodynamic (HD) models

X-ray absorption near edge structure (1,971 words) [view diff] exact match in snippet view article find links to article

interpolation approximation. PARATEC NEXAFS calculation using plane-wave pseudopotential approach WIEN2k NEXAFS calculation on the basis of full-potential (linearized)

Peter Schwerdtfeger (750 words) [view diff] exact match in snippet view article find links to article

1103/PhysRevLett.100.207403. PMID 18518578. Schwerdtfeger, P. (2011). "The Pseudopotential Approximation in Electronic Structure Theory". ChemPhysChem. 2 (17):

Uranium trioxide (2,474 words) [view diff] exact match in snippet view article find links to article

doi:10.1063/1.1680018. Pyykkö P, Li J (1994). "Quasirelativistic pseudopotential study of species isoelectronic to uranyl and the equatorial coordination

Scientific terminology (2,477 words) [view diff] exact match in snippet view article find links to article

Izquierdo, J.; Vega, A.; Balbás, L. C. (2001-04-03). "All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA"

Pulay stress (650 words) [view diff] exact match in snippet view article find links to article

Payne, M. C. (1990). "Finite basis set corrections to total energy pseudopotential calculations". Journal of Physics: Condensed Matter. 2 (19): 4395–4404

Reactive empirical bond order (883 words) [view diff] exact match in snippet view article find links to article

ISSN 0031-9007. PMID 10039251. Abell, G. C. (15 May 1985). "Empirical chemical pseudopotential theory of molecular and metallic bonding". Physical Review B. 31 (10)

Cathy Foley (1,192 words) [view diff] exact match in snippet view article find links to article

ISSN 0013-5194. Foley, C. P.; Tansley, T. L. (15 January 1986). "Pseudopotential band structure of indium nitride". Physical Review B. 33 (2). American

Strontium azide (198 words) [view diff] exact match in snippet view article find links to article

properties of crystalline strontium azide and barium azide by ab initio pseudopotential plane-wave calculations". Journal of Physics and Chemistry of Solids

Statistical potential (2,860 words) [view diff] exact match in snippet view article find links to article

Example of interatomic pseudopotential, between β-carbons of isoleucine and valine residues, generated by using MyPMFs.

Bond order potential (950 words) [view diff] exact match in snippet view article find links to article

1103/PhysRevB.48.22. PMID 10006745. Abell, G. C. (1985). "Empirical chemical pseudopotential theory of molecular and metallic bonding". Phys. Rev. B. 31 (10): 6184–6196

William M. Hartmann (1,437 words) [view diff] exact match in snippet view article find links to article

short-range order," W.M. Hartmann, Phys. Rev. {172}, 677–688 (1968). "Pseudopotential calculation of the latent heats of melting of simple metals," W.M.

Amorphous metal (5,153 words) [view diff] exact match in snippet view article find links to article

potentials of the atomic nuclei can be truncated to give a muffin-tin pseudopotential. In this theory, there are two main effects that govern the change

Yttrium stannides (551 words) [view diff] exact match in snippet view article find links to article

Rodríguez-Hernández, Placida; Bouarissa, Nadir (October 2021). "A Pseudopotential Study of Structural, Mechanical, and Lattice Dynamics Behavior of the

Radon (13,137 words) [view diff] exact match in snippet view article find links to article

1002/qua.963. Runeberg, Nino; Pyykkö, Pekka (1998). "Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2: The van der Waals properties of

John C. Slater (8,015 words) [view diff] exact match in snippet view article find links to article

Magazine. 6 (3): 108–112. 2005. doi:10.1109/MMW.2005.1511946. L. Szasz, Pseudopotential Theory of Atoms and Molecules, Wiley, New York, 1985, ISBN 978-0-471-82417-6;

Diphosphagermylene (1,761 words) [view diff] exact match in snippet view article find links to article

Computational calculations (at the CIS level with the ab initio Los Alamos pseudopotential method (LAN L 1 DZ)) of the diphosphagermylene electronic structure

List of Clarivate Citation laureates in Physics (271 words) [view diff] exact match in snippet view article find links to article

prediction of their properties, and especially for the empirical pseudopotential method." University of California, Berkeley Lawrence Berkeley National

Radon compounds (1,837 words) [view diff] exact match in snippet view article find links to article

1002/qua.963. Runeberg, Nino; Pyykkö, Pekka (1998). "Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2: The van der Waals properties of

Plumbylene (3,070 words) [view diff] exact match in snippet view article find links to article

sets 6-311+G(2df,p) for C and H and def2-svp for Pb with the ECP60MDF pseudopotential, in an adapted procedure (which uses the cc-pVTZ basis set for Pb instead)

Binary compounds of silicon (4,862 words) [view diff] exact match in snippet view article find links to article

possible phase transitions in epsilon-FeSi studied by first-principles pseudopotential calculations". Acta Crystallographica Section B: Structural Science

Coinage metal N-heterocyclic carbene complexes (2,695 words) [view diff] exact match in snippet view article find links to article

Ralf (2007-01-05), Lipkowitz, Kenny B.; Boyd, Donald B. (eds.), "Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations"