About

profess began as PRinceton Orbital-Free Electronic Structure Software in the research group of Prof. Emily Carter. Over time, the code and contributors grew beyond Princeton, and profess is now an open-source project independent of any single institution.

The current version of profess includes a C++ library of core features, the profess executable for launching simple calculations, and Python bindings that enable more complex workflows. This architecture ensures high performance, while enhancing interoperability with other tools. Older versions of profess (including profess 3, available here) were mostly written in Fortran.

History

Linear-scaling parallel algorithms for the first principles treatment of metals

S. C. Watson and E. A. Carter, Computer Physics Communications 128, 67 (2000)

DOI: 10.1016/S0010-4655(00)00064-3

The Carter Group’s work on orbital-free density functional theory (OFDFT) began ca. 1996, coinciding with a sabbatical visit to Paul Madden’s group at Oxford. Afterwards, Stuart Watson, having completed his PhD in the Madden Group, joined the Carter Group in UCLA as a postdoc. This collaboration produced a paper summarizing the key algorithms for a planewave OFDFT code.

The first official profess release was published in 2008, after the Carter Group’s move to Princeton, with principal authors Greg Ho and Vincent Lignères.

Introducing PROFESS: A new program for orbital-free density functional theory calculations

G. S. Ho, V. L. Lignères, and E. A. Carter, Computer Physics Communications 179, 839 (2008)

DOI: 10.1016/j.cpc.2008.07.002

Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

L. Hung and E. A. Carter, Chemical Physics Letters 475, 163 (2009)

DOI: 10.1016/j.cplett.2009.04.059

Subsequent work by Linda Hung enabled the major milestone of million-atom calculations. It also led to a second profess release, which added Chen Huang and Issac Shin as new contributors.

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

L. Hung, C. Huang, I. Shin, G. S. Ho, V. L. Lignères, and E. A. Carter, Computer Physics Communications 181, 2208 (2010)

DOI: 10.1016/j.cpc.2010.09.001

Further advances by Mohan Chen, Junchao Xia, and Johannes Dieterich, together with others already mentioned, gave rise to profess 3, featuring molecular dynamics with OFDFT.

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

M. Chen, J. Xia, C. Huang, J. M. Dieterich, L. Hung, I. Shin, and E. A. Carter, Computer Physics Communications 190, 228 (2015)

DOI: 10.1016/j.cpc.2014.12.021

libKEDF: An accelerated library of kinetic energy density functionals

J. M. Dieterich, W. C. Witt, and E. A. Carter, Journal of Computational Chemistry 38, 1552 (2017)

DOI: 10.1002/jcc.24806

The transition to C++ began with work by Johannes Dieterich and Chuck Witt, who produced libKEDF, a library of nonlocal kinetic energy functionals. The success of that experiment was one motivation for the complete redesign of the code base. The current release, profess 4, prioritizes interoperability with other materials modelling tools.