New Method for Calculating Wave Functions in Crystals and Molecules

DOI10.1103/PhysRev.116.287zbMath0095.44601WikidataQ59344696 ScholiaQ59344696MaRDI QIDQ3274062

James C. Phillips, Leonard Kleinman

Publication date: 1959

Published in: Physical Review (Search for Journal in Brave)

zbMATH Keywords

mechanics of particles and systems

Related Items (19)

Electronic Structure and the Properties of Metals. I. Formulation ⋮ Minimizing the Kohn-Sham total energy for periodic systems ⋮ KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set ⋮ 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 ⋮ Deformation Potentials in Silicon. I. Uniaxial Strain ⋮ General Theory of Pseudopotentials ⋮ Energy Bands of Alkali Metals. II. Fermi Surface ⋮ Chirp-wave expansion of the electron wavefunctions in atoms ⋮ Dielectric Constant with Local Field Effects Included ⋮ \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations ⋮ Electronic Band Structure of Group IV Elements and of III-V Compounds ⋮ Band Structure of White Tin ⋮ Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation ⋮ Orbital-dependent density functionals: Theory and applications

Cites Work

• 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
• Energy Bands in Solids—The Quantum Defect Method
• Analytic Atomic Wave Functions
• A New Method for Calculating Wave Functions in Crystals
• A Simplified Method of Computing the Cohesive Energies of Monovalent Metals
• A Simplification of the Hartree-Fock Method
• The Cellular Method of Determining Electronic Wave Functions and Eigenvalues in Crystals, with Applications to Sodium
• Studies of Atomic Self-Consistent Fields. I. Calculation of Slater Functions
• An Augmented Plane Wave Method for the Periodic Potential Problem
• Über Eine Kinetische Energiekorrektion des Statistischen Atommodells
• Studies of Atomic Self-Consistent Fields. II. Interpolation Problems
• Calculation of the Energy Band Structures of the Diamond and Germanium Crystals by the Method of Orthogonalized Plane Waves

This page was built for publication: New Method for Calculating Wave Functions in Crystals and Molecules