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Concept in physics
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include
Pseudopotential
Computational quantum mechanical modelling method to investigate electronic structure
with the valence electrons. The use of an effective interaction, a pseudopotential, that approximates the potential felt by the valence electrons, was
Density_functional_theory
Software for quantum chemistry methods
based on density functional theory (DFT), plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). The core plane wave DFT functions
Quantum_ESPRESSO
Set of functions used to represent the electronic wave function
these are the cc-pV(N+d)Z basis sets. Even larger atoms may employ pseudopotential basis sets, cc-pVNZ-PP, or relativistic-contracted Douglas-Kroll basis
Basis_set_(chemistry)
Approximation in many-body systems
Sheng Louie. ABINIT - plane-wave pseudopotential method ADF - Slater basis set method BerkeleyGW - plane-wave pseudopotential method CP2K - Gaussian-based
GW_approximation
Equation for two-body bound states
S2CID 32913032. Yambo - plane-wave pseudopotential BerkeleyGW – plane-wave pseudopotential ExC - plane-wave pseudopotential Fiesta - Gaussian all-electron
Bethe–Salpeter_equation
Description of the ground state of a quantum system
system of identical bosons using the Hartree–Fock approximation and the pseudopotential interaction model. A Bose–Einstein condensate (BEC) is a gas of bosons
Gross–Pitaevskii_equation
Solid state physics calculation technique
initio electronic structure calculations. It is a generalization of the pseudopotential and linear augmented-plane-wave methods, and allows for density functional
Projector augmented wave method
Projector_augmented_wave_method
molecules using density functional theory (DFT). The acronym stands for Pseudopotential Algorithm for Real-Space Electronic Calculations. It solves the Kohn–Sham
PARSEC
Scientific analytical tool
theory which includes but is not limited to stability diagrams, the pseudopotential model, and more recently digital quadrupole acceptance. In parallel
Digital_ion_trap
Describes the range of energies of an electron within the solid
of the Wannier functions are most easily calculated by the use of pseudopotential methods. NFE, TB or combined NFE-TB band structure calculations, sometimes
Electronic_band_structure
Ansatz in condensed matter physics
to be close to one. Moreover, with short-range interaction (Haldane pseudopotentials for m > 3 {\displaystyle m>3} set to zero), Laughlin wavefunction becomes
Laughlin_wavefunction
Software for condensed matter physics
ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set
Vienna Ab initio Simulation Package
Vienna_Ab_initio_Simulation_Package
German theoretical physicist (1903–1938)
position at the Karpov institute in Moscow working among other things on pseudopotentials. However, he was later denounced during the Great Purge, imprisoned
Hans_Hellmann
American physicist
are numerous. Some examples include the empirical pseudopotential method, ab initio pseudopotentials, supercells for surfaces and localized configurations
Marvin_L._Cohen
American scientist (born 1933)
William C. Topp and Hopfield introduced the concept of norm-conserving pseudopotentials in 1973. In 1974 he introduced a mechanism for error correction in
John_Hopfield
Software used for simulations and modeling in materials science
Software Description License ABINIT Plane-wave DFT and pseudopotential code Open-source CASTEP Plane-wave DFT code for materials modeling Commercial CP2K
List of computational materials science software
List_of_computational_materials_science_software
British theoretical physicist
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
Mike_Payne_(physicist)
Example of interatomic pseudopotential, between β-carbons of isoleucine and valine residues, generated by using MyPMFs.
Statistical_potential
Chemical element with atomic number 86 (Rn)
1002/qua.963. Runeberg, Nino; Pyykkö, Pekka (1998). "Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2: The van der Waals properties of
Radon
British physicist
London Alma mater University of Cambridge (BA, PhD) Known for Haldane pseudopotentials in the fractional quantum Hall effect Quantum anomalous Hall effect
Duncan_Haldane
Computational chemistry software package
(fictitious) dynamical variables. The software is a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed
Car–Parrinello molecular dynamics
Car–Parrinello_molecular_dynamics
Real-space Real-Time TDDFT code
time-dependent density functional theory (TDDFT) calculations. Octopus employs pseudopotentials and real-space numerical grids to propagate the Kohn–Sham orbitals
Octopus_(software)
implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials
ABINIT
Type of X-ray absorption spectrometry requiring a synchrotron radiation facility
interpolation approximation. PARATEC NEXAFS calculation using plane-wave pseudopotential approach WIEN2k NEXAFS calculation on the basis of full-potential (linearized)
X-ray absorption near edge structure
X-ray_absorption_near_edge_structure
Chemical compound
Troullier, N.; Wu, K.; Saad, Y. (1994). "Higher-order finite-difference pseudopotential method: An application to diatomic molecules". Physical Review B. 50
Diatomic_carbon
potential Woods–Saxon potential Cornell potential Quantum potential Pseudopotential Superpotential Komar superpotential Kolos–Wolniewicz potential List
List of quantum-mechanical potentials
List_of_quantum-mechanical_potentials
performs ab initio quantum mechanical total energy calculations using pseudopotentials and a plane wave basis set. PARATEC is designed primarily for a massively
PARATEC
Device used to focus a beam of ions
providing added control. RF and DC electric fields are co-applied with a pseudopotential created with alternating RF polarities on adjacent electrodes. This
Ion_funnel
Australian physicist (born 1957)
ISSN 0013-5194. Foley, C. P.; Tansley, T. L. (15 January 1986). "Pseudopotential band structure of indium nitride". Physical Review B. 33 (2). American
Cathy_Foley
Method in physics
employs a systematically extendable basis set and does not rely on the pseudopotential approximation. These features make it one of the most precise implementations
Linearized augmented-plane-wave method
Linearized_augmented-plane-wave_method
Chemical element with atomic number 85 (At)
Kuchle, W.; Stoll, H.; Preuss, H.; Schwerdtfeger, P. (1991). "Ab Initio Pseudopotentials for Hg to Rn: II. Molecular Calculations on the Hydrides of Hg to At
Astatine
would be a poor choice on convergence grounds in the absence of a pseudopotential). Anderson's rule Band gap Bloch waves Kohn–Sham equations Kronig–Penney
Muffin-tin_approximation
Nano-scale semiconductor particles
of quantum dots often involve the interaction of electrons with a pseudopotential or random matrix. Semiclassical models of quantum dots frequently incorporate
Quantum_dot
Physics and chemistry software
solids) to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis. BigDFT implements density functional theory (DFT)
BigDFT
UChicago interdisciplinary physics research institute
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
James_Franck_Institute
Damping of electric fields
structure of a large variety of materials, often in combination with pseudopotential models. The screening effect leads to the independent electron approximation
Electric-field_screening
prediction of their properties, and especially for the empirical pseudopotential method." University of California, Berkeley Lawrence Berkeley National
List of Clarivate Citation laureates in Physics
List_of_Clarivate_Citation_laureates_in_Physics
Subfield of materials science
approximation (GGA) and beyond. An additional common approximation is to use a pseudopotential in place of core electrons, significantly speeding up simulations.
Computational materials science
Computational_materials_science
Measure of the scattering amplitude of a wave by an isolated atom
the neutron wavelength. The delta function forms part of the Fermi pseudopotential, by which the free neutron and the nuclei interact. The Fourier transform
Atomic_form_factor
Solid metallic material with disordered atomic-scale structure
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
Amorphous_metal
decay Fermi paradox, a fundamental issue in SETI Fermi point Fermi pseudopotential Fermi's golden rule Fermi motion, the quantum motion of nucleons bound
List of things named after Enrico Fermi
List_of_things_named_after_Enrico_Fermi
British physicist
retrieved 30 September 2009 Pendry, John (1969). The application of pseudopotentials to low energy electron diffraction (PhD thesis). University of Cambridge
John_Pendry
Uranium-Oxygen compound
doi:10.1063/1.1680018. Pyykkö P, Li J (1994). "Quasirelativistic pseudopotential study of species isoelectronic to uranyl and the equatorial coordination
Uranium_trioxide
Physical phenomenon
charge of zero. The neutron-nucleus interaction is described by Fermi's pseudopotential. The neutron has a significant magnetic moment, although only about
Neutron_scattering
Concept in quantum mechanics
={\frac {4\pi }{k^{2}}}\sin ^{2}\delta _{s}=4\pi a_{s}^{2}} Fermi pseudopotential Neutron scattering length Landau, L. D.; Lifshitz, E. M. (2003). Quantum
Scattering_length
Technique in quantum chemistry
standard basis sets or the pseudo-atomic orbitals from plane-wave pseudopotentials. By minimizing the total energy of the system, an appropriate set of
Linear combination of atomic orbitals
Linear_combination_of_atomic_orbitals
Mathematical method for solving large eigenvalue problems
ISSN 0031-899X. Wang, Lin Wang; Zunger, Alex (1994). "Electronic Structure Pseudopotential Calculations of Large (.apprx.1000 Atoms) Si Quantum Dots". The Journal
Folded_spectrum_method
Croatian-French physicist (1930–2019)
The one particle theory of periodic point interactions (1980) Fermi pseudopotential in higher dimensions (1981) Class of potentials with extremely narrow
Alex_Grossmann
Nigerian physicist (born 1938)
Alma mater University of Ibadan University of Cambridge Known for Pseudopotentials, Superconductivity, Isosuperconductivity Awards Shell-BP Scholarship
Alexander_Animalu
includes van der Waals interactions (VDW-DF). It uses norm-conserving pseudopotentials in their fully non-local (Kleinman-Bylander) form. It uses atomic orbitals
SIESTA_(computer_program)
Chemical compound
properties of crystalline strontium azide and barium azide by ab initio pseudopotential plane-wave calculations". Journal of Physics and Chemistry of Solids
Strontium_azide
Materials simulation software
without relying on the approximation for the core states, such as pseudopotentials. Importantly, the basis sets enable high numerical accuracy on par
FHI-aims
Payne, M. C. (1990). "Finite basis set corrections to total energy pseudopotential calculations". Journal of Physics: Condensed Matter. 2 (19): 4395–4404
Pulay_stress
New Zealand scientist
psi-k.net. Retrieved 2023-10-19. “The Pseudopotential Concept”, V. Heine, pages 1-36; “The Fitting of Pseudopotentials to Experimental Data and Their Subsequent
Volker_Heine
A Full-band E(K) relation can be obtained using the semi-empirical pseudopotential method. Both drift diffusion (DD) and the hydrodynamic (HD) models
Monte Carlo methods for electron transport
Monte_Carlo_methods_for_electron_transport
Physics software package
algorithms), pseudopotentials are essential to the CASTEP code for reducing the computational expense of the calculation. Pseudopotentials replace the
CASTEP
Subset of language
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"
Scientific_terminology
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
Bond_order_potential
Any chemical compound having at least one radon atom in its structure
1002/qua.963. Runeberg, Nino; Pyykkö, Pekka (1998). "Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2: The van der Waals properties of
Radon_compounds
American physicist
1103/revmodphys.61.433. ISSN 0034-6861. Pickett, Warren E. (1989). "Pseudopotential methods in condensed matter applications". Computer Physics Reports
Warren_E._Pickett
Equation used in quantum scattering problems
describing all the molecule constituent particle potentials together with a pseudopotential. In these cases, the Lippmann–Schwinger equations may be used. Of course
Lippmann–Schwinger_equation
Interaction of multiple waves in a nonlinear system
modelled in a relatively straightforward way with an electron-ion pseudopotential (EIIP), one for each distinct amino acid or nucleotide. The result
Resonant_interaction
Technique to investigate atomic structures using neutron scattering
interaction between neutrons and nuclei is described by the Fermi pseudopotential, that is, neutrons are well above their meson mass threshold, and thus
Neutron_diffraction
Research professor in theoretical physics
field is the condensed matter theory of real materials. He developed pseudopotentials for first-principles electronic structure calculations within the framework
Alex_Zunger
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)
Reactive_empirical_bond_order
American physicist (1900–1976)
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;
John_C._Slater
American physicist
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.
William_M._Hartmann
Rodríguez-Hernández, Placida; Bouarissa, Nadir (October 2021). "A Pseudopotential Study of Structural, Mechanical, and Lattice Dynamics Behavior of the
Yttrium_stannides
Chemical compound
Skripnikov, L. V. (2016-12-07). "Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search". The Journal
Thorium_monoxide
(single-particle) wavefunctions. Core electrons are described with norm-conserving pseudopotentials. The choice of a plane-wave basis set enforces the periodicity of the
YAMBO_code
Open source software
plane wave basis set. The electron-ion interaction is represented by pseudopotentials. Electronic properties of nanoparticles, or aqueous solutions Free
Qbox
Concept in crystallography
length b k {\displaystyle b_{k}} for the respective nucleus (see Fermi pseudopotential). Note that in the above discussion, we assumed the atoms were not
Debye–Waller_factor
Ab-initio code
occupancy assignment of Slater determinants All electron and non-local pseudopotential calculations Support for twist boundary conditions and calculations
QMCPACK
German chemist (born 1955)
1103/PhysRevLett.100.207403. PMID 18518578. Schwerdtfeger, P. (2011). "The Pseudopotential Approximation in Electronic Structure Theory". ChemPhysChem. 2 (17):
Peter_Schwerdtfeger
Ralf (2007-01-05), Lipkowitz, Kenny B.; Boyd, Donald B. (eds.), "Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations"
Coinage metal N-heterocyclic carbene complexes
Coinage_metal_N-heterocyclic_carbene_complexes
Class of compounds
Computational calculations (at the CIS level with the ab initio Los Alamos pseudopotential method (LAN L 1 DZ)) of the diphosphagermylene electronic structure
Diphosphagermylene
Italian physicist (1929–2008)
His method of calculating the optical response of a crystal based on pseudopotentials for electronic band structure and on the analysis of symmetry at the
Franco_Bassani
Rici; Singh, D.; Krakauer, H. (15 March 1991). "All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method"
FLEUR
Karin M.; Kaxiras, Efthimios; Joannopoulos, J. D. (1990). "Optimized pseudopotentials". Physical Review B. 41: 1227. doi:10.1103/PhysRevB.41.1227. Broughton
Efthimios_Kaxiras
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
GNU_Archimedes
Chemical compound
Miscione and coworkers – using the B3LYP functional with energy-adjusted pseudopotential and DZVP basis sets — provided the first computational study of the
Tetrakis(trimethylphosphine)tungsten(II) trimethylphospinate hydride
Tetrakis(trimethylphosphine)tungsten(II)_trimethylphospinate_hydride
Any binary chemical compound containing just silicon and another chemical element
possible phase transitions in epsilon-FeSi studied by first-principles pseudopotential calculations". Acta Crystallographica Section B: Structural Science
Binary_compounds_of_silicon
Physicist and engineer
semiconductor structures and superlattices, he developed the first multi-band pseudopotential model for calculating refractive indices, which supported impurity-induced
Jean-Pierre_Leburton
manifold Pseudo Stirling cycle Pseudogap Pseudophakic photic phenomena Pseudopotential Pseudorapidity Pseudoscalar Pseudoscalar meson Pseudotensor Pseudovector
Index_of_physics_articles_(P)
undergoing Brownian motion. Gonze, Xavier; Finocchi, Fabio (2004). "Pseudopotentials Plane Waves–Projector Augmented Waves: A Primer". Physica Scripta.
Prediction of crystal properties by numerical simulation
Prediction_of_crystal_properties_by_numerical_simulation
American theoretical physicist
moved to the University of Missouri. Singh co-authored Planewaves, Pseudopotentials and the LAPW Method and approximately 500 publications in scientific
David_Joseph_Singh
Chemical compound
(2011-06-25). "Improved valence basis sets for divalent lanthanide 4f-in-core pseudopotentials". Theoretical Chemistry Accounts. 129 (3–5): 367–379. doi:10.1007/s00214-010-0855-y
Thulium(II)_fluoride
PSEUDOPOTENTIAL
PSEUDOPOTENTIAL
PSEUDOPOTENTIAL
PSEUDOPOTENTIAL
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PSEUDOPOTENTIAL
PSEUDOPOTENTIAL
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PSEUDOPOTENTIAL
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