J
Jeffrey B. Schriber
Researcher at Georgia Institute of Technology
Publications - 13
Citations - 1171
Jeffrey B. Schriber is an academic researcher from Georgia Institute of Technology. The author has contributed to research in topics: Configuration interaction & Python (programming language). The author has an hindex of 8, co-authored 13 publications receiving 749 citations. Previous affiliations of Jeffrey B. Schriber include Emory University.
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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.
Journal ArticleDOI
An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
TL;DR: In this article, an adaptive configuration interaction (ACI) algorithm is proposed to determine an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self consistency.
Journal ArticleDOI
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy.
TL;DR: The adaptive configuration interaction (ACI) is shown to yield potential energy curves of N2 with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.
Journal ArticleDOI
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Daniel G. A. Smith,Lori A. Burns,Dominic A. Sirianni,Daniel R. Nascimento,Ashutosh Kumar,Andrew M. James,Jeffrey B. Schriber,Tianyuan Zhang,Boyi Zhang,Adam S. Abbott,Eric J. Berquist,Marvin H. Lechner,Leonardo dos Anjos Cunha,Alexander G. Heide,Jonathan M. Waldrop,Tyler Y. Takeshita,Asem Alenaizan,Daniel Neuhauser,Rollin A. King,Andrew C. Simmonett,Justin M. Turney,Henry F. Schaefer,Francesco A. Evangelista,A. Eugene DePrince,T. Daniel Crawford,Konrad Patkowski,C. David Sherrill +26 more
TL;DR: Use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time is demonstrated.
Journal ArticleDOI
Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy
TL;DR: Both state-averaged and state-specific approaches to compute excited states whose absolute energy error can be tuned by a user-specified energy error threshold, σ, are developed.