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Projector augmented-wave method

author

Peter E Blöchl

published in: Physical Review B

date of publication: 1994-12-01

language: English

main subject: condensed matter physics

Cites articles 45

Date

Title

Authors

1993-06

Density functional pseudopotential studies of molecular geometries, vibrations, and binding energies

Matthew D. Krasowski
1993-04-01

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.

David Vanderbilt, Roberto Car
1993-02-01

Optimized and transferable nonlocal separable ab initio pseudopotentials
1993-02-01

First-principles calculations of hyperfine parameters

Chris G. Van de Walle, Peter E Blöchl
1993-03-01

Comment on "All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method"
1993-07-01

Augmented-plane-wave calculations on small molecules

Pedro Serena
1993-05-01

Adsorption and scanning-tunneling-microscope imaging of benzene on graphite and MoS2

Andrew J Fisher, Peter E Blöchl
1992-04-01

Adiabaticity in first-principles molecular dynamics

Peter E Blöchl, Michele Parrinello
1992-11-01

Projector-basis technique and Car-Parrinello scaling in mixed-basis, linearized-augmented-plane-wave, and extended linearized-augmented-plane-wave electronic-structure methods.

Henry Krakauer, David Joseph Singh
1991-11-01

Theory of ab initio molecular-dynamics calculations

Giorgio Pastore
1991-01-01

Efficient pseudopotentials for plane-wave calculations

José Luís Martins
1991-03-01

Ground-state properties of lanthanum: Treatment of extended-core states
1991-03-01

Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics.

David Vanderbilt, Roberto Car
1991-12-01

Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations
1991-09-01

Theory of magnetic and structural ordering in iron clusters

Koblar Alan Jackson
1990-01-01

Optimized pseudopotentials

Karin M. Rabe
1990-03-01

Generalized separable potentials for electronic-structure calculations

Peter E Blöchl
1990-04-01

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt
1990-11-01

Alternative approach to separable first-principles pseudopotentials
1990-11-01

Augmented-plane-wave forces
1989-07-01

Simple formula for the atomic forces in the augmented-plane-wave method
1989-08-01

Generalized norm-conserving pseudopotentials

Donald R. Hamann
1989-09-01

Simultaneous solution of diagonalization and self-consistency problems for transition-metal systems
1988-08-01

Electronic structure of the Fe2 molecule in the local-spin-density approximation
1988-06-01

Full-potential linear muffin-tin-orbital method
1988-02-01

First-principles calculation of the electric-field gradient in hcp metals
1986-04

Efficient recursive computation of molecular integrals over Cartesian Gaussian functions
1985-11-25

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello
1984-07

A unified formulation of the constant temperature molecular dynamics methods
1982-10-15

Pseudopotentials that work: From H to Pu

Donald R. Hamann
1981-05-15

Self-interaction correction to density-functional approximations for many-electron systems

Alex Zunger, John Perdew
1980-08-18

Ground State of the Electron Gas by a Stochastic Method

David Ceperley, Berni Alder

Article - wd:Q26778419

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