K
Konrad Patkowski
Researcher at Auburn University
Publications - 63
Citations - 4101
Konrad Patkowski is an academic researcher from Auburn University. The author has contributed to research in topics: Interaction energy & Ab initio. The author has an hindex of 29, co-authored 61 publications receiving 3219 citations. Previous affiliations of Konrad Patkowski include University of Warsaw & University of Delaware.
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Journal ArticleDOI
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish,Lori A. Burns,Daniel G. A. Smith,Andrew C. Simmonett,A. Eugene DePrince,Edward G. Hohenstein,Uğur Bozkaya,Alexander Yu. Sokolov,Roberto Di Remigio,Ryan M. Richard,Jérôme F. Gonthier,Andrew M. James,Harley R. McAlexander,Ashutosh Kumar,Masaaki Saitow,Xiao Wang,Benjamin P. Pritchard,Prakash Verma,Henry F. Schaefer,Konrad Patkowski,Rollin A. King,Edward F. Valeev,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +25 more
TL;DR: A wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbations and coupled-cluster methods, and the "X2C" approach to relativistic corrections, among many other improvements.
Journal ArticleDOI
Psi4 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. Smith,Lori A. Burns,Andrew C. Simmonett,Robert M. Parrish,Matthew C. Schieber,Raimondas Galvelis,Peter Kraus,Holger Kruse,Roberto Di Remigio,Asem Alenaizan,Andrew M. James,Susi Lehtola,Jonathon P. Misiewicz,Maximilian Scheurer,Robert A. Shaw,Jeffrey B. Schriber,Yi Xie,Zachary L. Glick,Dominic A. Sirianni,Joseph Senan O’Brien,Jonathan M. Waldrop,Ashutosh Kumar,Edward G. Hohenstein,Benjamin P. Pritchard,Bernard R. Brooks,Henry F. Schaefer,Alexander Yu. Sokolov,Konrad Patkowski,A. Eugene DePrince,Uğur Bozkaya,Rollin A. King,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +34 more
TL;DR: A rewrite of the top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks.
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Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory
TL;DR: This improved DFT-D3 training set provides a balanced description of distances, covers the entire range of interaction types, and at 1526 data points is far larger than the original training set of 130.
Journal ArticleDOI
Dispersionless density functional theory.
Katarzyna Pernal,Katarzyna Pernal,Rafał Podeszwa,Rafał Podeszwa,Konrad Patkowski,Krzysztof Szalewicz +5 more
TL;DR: The dlDF method is shown to predict very well the dispersionless part of the interaction energy for all types of intermolecular interactions, and is significantly more accurate than the published ones.
Journal ArticleDOI
Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data
TL;DR: The potential fit uses the best available van der Waals constants C(6) through C(16), including C(11), C(13), and C(15), and is believed to be the best current representation of the Born-Oppenheimer potential for helium.