FPLO.DE

FPLO – a full-potential local-orbital minimum-basis code

Package is a full-potential local-orbital minimum-basis code [1] [2] to solve the Kohn-Sham equations [5] on a regular lattice or with free boundary conditions (finite systems). Relativistic effects are treated either in a scalar-relativistic or a full 4-component formalism [3]. Available functionals are LSDA, GGA (PBE 96) and LSDA/GGA U. [4]. Orbital polarization correction can be applied. 1] K Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999). Financial support by MPG, DFG, Humboldt-Foundation, EC...

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FPLO – a full-potential local-orbital minimum-basis code | fplo.de Reviews

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Package is a full-potential local-orbital minimum-basis code [1] [2] to solve the Kohn-Sham equations [5] on a regular lattice or with free boundary conditions (finite systems). Relativistic effects are treated either in a scalar-relativistic or a full 4-component formalism [3]. Available functionals are LSDA, GGA (PBE 96) and LSDA/GGA U. [4]. Orbital polarization correction can be applied. 1] K Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999). Financial support by MPG, DFG, Humboldt-Foundation, EC...

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FPLO – a full-potential local-orbital minimum-basis code | fplo.de Reviews

https://fplo.de

Package is a full-potential local-orbital minimum-basis code [1] [2] to solve the Kohn-Sham equations [5] on a regular lattice or with free boundary conditions (finite systems). Relativistic effects are treated either in a scalar-relativistic or a full 4-component formalism [3]. Available functionals are LSDA, GGA (PBE 96) and LSDA/GGA U. [4]. Orbital polarization correction can be applied. 1] K Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999). Financial support by MPG, DFG, Humboldt-Foundation, EC...

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fplo.de

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Developer team

https://www.fplo.de/dev/index.html

The FPLO code has been developed at IFW Dresden. Institute for Theoretical Solid State Physics. Group Numerical Solid State Physics and Simulation). Collaboration with MPI CPfS. Dept of Chemical Metal Science, Emmy-Noether-Group. From FPLO-7 on essential ideas by Bernhard Delley. Overall strategy; OLCAO: precursor code). Claire Loison (Optical spectra module, not yet public). Ulrike Nitzsche (Compiler and migration issues, hardware). ELF and GGA modules, not yet public). Critical application and testing).

2

The FPLO Project

https://www.fplo.de/pub/pub.php

Full-potential local-orbital minimum-basis band-structure scheme. Pak, Chongin; Kamali, Saeed; Pham, Joyce; et al. Chemical Excision of Tetrahedral FeSe2 Chains from the Superconductor FeSe: Synthesis, Crystal Structure, and Magnetism of Fe3Se4(en)(2). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 135, 19111 (2013). Sun, Weiwei; Chakraborty, Sudip; Ahuja, Rajeev. Stabilizing a hexagonal Ru2C via Lifshitz transition under pressure. APPLIED PHYSICS LETTERS 103, 251901 (2013). INORGANIC CHEMISTRY 52, 13974 (2013).

3

Getting Help

https://www.fplo.de/support/index.html

In the case you have a problem using the FPLO code please check the Documentation in the directories FPLO version /DOC and the Archive of the fplo-users mailling list. First You are welcome to join the mailing list. To take part in the discussions about FPLO. You can find some talks about the basics of FPLO.

4

How To Get FPLO

https://www.fplo.de/code/index.html

How To Get FPLO. Prerequisites (software and hardware). How to get FPLO.

5

FPLO Homepage

https://www.fplo.de/index.html

Package is a full-potential local-orbital minimum-basis code [1] [2] to solve the Kohn-Sham equations on a regular lattice [6]. The situation of a chemically disordered structure is covered by a CPA solver [3], relativistic effects can be treated in a related 4-component code [4], and the LSDA U formalism is implemented [5]. For more informations you may download the highlight of psi-k - newsletter 05/02. 1] K Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999);. 6] Helmut. Eschrig: The Fundamenta...

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en.wikipedia.org

List of quantum chemistry and solid-state physics software - Wikipedia, the free encyclopedia

https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software

List of quantum chemistry and solid-state physics software. From Wikipedia, the free encyclopedia. Redirected from List of quantum chemistry and solid state physics software. Quantum chemistry computer programs. Are used in computational chemistry. To implement the methods of quantum chemistry. Most include the Hartree Fock. HF) and some post-Hartree Fock. Methods. They may also include density functional theory. DFT), molecular mechanics. Or semi-empirical quantum chemistry methods. Spline / Grid / STO.

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fplo.de

FPLO – a full-potential local-orbital minimum-basis code

Package is a full-potential local-orbital minimum-basis code [1] [2] to solve the Kohn-Sham equations [5] on a regular lattice or with free boundary conditions (finite systems). Relativistic effects are treated either in a scalar-relativistic or a full 4-component formalism [3]. Available functionals are LSDA, GGA (PBE 96) and LSDA/GGA U. [4]. Orbital polarization correction can be applied. 1] K Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999). Financial support by MPG, DFG, Humboldt-Foundation, EC...

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Forbes Park - Colorado Landowners Association Website. Jump to main navigation and login. Jump to additional information. FPLOA Real Estate For Sale. Living in the Park. About Mountain Pine Beetle. Emergency and Local Numbers. Alpine First Response Team. Community Wildfire Protection Plan (CWPP). Welcome to Forbes Park. Read more: Welcome to Forbes Park. New landowners are not able to log-in to our password-protected site until their contact/email information has been provided to the Forbes Park Manager ...

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Forbes Park - Colorado Landowners Association Website. Jump to main navigation and login. Jump to additional information. FPLOA Real Estate For Sale. Living in the Park. About Mountain Pine Beetle. Emergency and Local Numbers. Alpine First Response Team. Community Wildfire Protection Plan (CWPP). Welcome to Forbes Park. Read more: Welcome to Forbes Park. New landowners are not able to log-in to our password-protected site until their contact/email information has been provided to the Forbes Park Manager ...