New Method for Calculating Wave Functions in Crystals and Molecules

DOI10.1103/PHYSREV.116.287MaRDI QIDQ3274062zbMATH OpenWikidataFDO

Authors James C. Phillips, Leonard Kleinman

Publication date 1959

Published in Physical Review (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1103/PHYSREV.116.287

zbMATH Keywords

mechanics of particles and systems

Cites work

• A New Method for Calculating Wave Functions in Crystals
• A Simplification of the Hartree-Fock Method
• A Simplified Method of Computing the Cohesive Energies of Monovalent Metals
• An Augmented Plane Wave Method for the Periodic Potential Problem
• Analytic Atomic Wave Functions
• Application of the Orthogonalized Plane-Wave Method to Silicon Crystal
• Approximate Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>F</mml:mi></mml:math>Center, and Their Application to the Electron Spin Resonance Problem
• Calculation of the Energy Band Structures of the Diamond and Germanium Crystals by the Method of Orthogonalized Plane Waves
• Energy Bands in Solids—The Quantum Defect Method
• Studies of Atomic Self-Consistent Fields. I. Calculation of Slater Functions
• Studies of Atomic Self-Consistent Fields. II. Interpolation Problems
• The Cellular Method of Determining Electronic Wave Functions and Eigenvalues in Crystals, with Applications to Sodium
• Über Eine Kinetische Energiekorrektion des Statistischen Atommodells

Cited in

(19)

• Chirp-wave expansion of the electron wavefunctions in atoms
• KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
• Orbital-dependent density functionals: theory and applications
• Generalized Koopmans' Theorem
• A theory of the electrical properties of liquid metals. I: The monovalent metals
• Energy Bands of Aluminum
• Band Structure of Solid Argon
• Dielectric Screening and Self-Consistent Crystal Fields
• Band Theory, Valence Bond, and Tight-Binding Calculations
• Electronic Band Structure of Group IV Elements and of III-V Compounds
• Band Structure of White Tin
• Minimizing the Kohn-Sham total energy for periodic systems
• Electronic Structure and the Properties of Metals. I. Formulation
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• Deformation Potentials in Silicon. I. Uniaxial Strain
• General Theory of Pseudopotentials
• Energy Bands of Alkali Metals. II. Fermi Surface
• Dielectric Constant with Local Field Effects Included
• Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation

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