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University of Florida College of Liberal Arts and Sciences Quantum Theory Project

Density Functional Theory for Matter under Extreme Conditions

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Hydrogen pseudopotentials

This page provides Hydrogen pseudopotential files and format-specific links for OFDFT-related workflows.

Available formats for H

ABINIT format
UPF (Quantum ESPRESSO) format
PROFESS/CASTEP reciprocal-space format

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Software, Pseudopotentials, and DFT codes

KGEC

Version 2.1 Tarball for KGEC KGEC Guide PDF

PROFESS@Quantum-Espresso

Vers. 2.0.1 Tarball for PROFESS at Quantum-Espresso Vers. 2.0.1 Readme for PROFESS at Quantum-Espresso

Version 1 Tarball for PROFESS at Quantum-Espresso Vers. 1 Readme for PROFESS at Quantum-Espresso

APE code modified for OFDFT

Tarball for APE code modified for OFDFT User Guide File for APE code modified for OFDFT

LSDA Exchange-Correlation Free Energy Subroutines

Tarball for LSDA exchange-correlation free energy subroutines Readme File for LSDA exchange-correlation free energy subroutines

LibXC test Tarball for LSDA exchange-correlation free energy subroutines LibXC HOWTO for LSDA exchange-correlation free energy subroutines

Fermi-Dirac Integral Combination Fits

Tarball for Fermi-Dirac integral combination fits Readme File for Fermi-Dirac integral combination fits

Pseudopotentials & PAWs

H pseudopotential and PAW page Li pseudopotential and PAW page Al pseudopotential and PAW page

DFT Codes

Profess (Orbital Free)
Quantum Espresso
Abinit
Siesta
Vasp
Detailed code list from Sandia Nat. Lab.

Quantum Theory Project · College of Liberal Arts and Sciences

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Density Functional Theory for Matter under Extreme Conditions is a research website of the Quantum Theory Project, the College of Liberal Arts and Sciences, and the University of Florida.

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Last updated: April 19, 2026