Jonathan M. Waldrop
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View article: VENUSpy: A Chemical Dynamics Simulation Program in the Era of Machine Learning and Exascale Computing
VENUSpy: A Chemical Dynamics Simulation Program in the Era of Machine Learning and Exascale Computing Open
The field of chemical reaction dynamics has evolved considerably since its inception, driven by advances in computational power and theoretical methodologies. While ab initio molecular dynamics (AIMD) simulations offer high accuracy by com…
View article: Chemist: A Domain-Specific Language by Chemists for Chemists
Chemist: A Domain-Specific Language by Chemists for Chemists Open
Managing the complexity of quantum chemistry (QC) software is key to ensuring it remains accessible, maintainable, and reusable. Noticeably missing from the QC ecosystem are modules targeting bottleneck routines. Here we argue that this is…
View article: Sigma: Uncertainty Propagation for C++
Sigma: Uncertainty Propagation for C++ Open
Sigma is a header-only C++-17 library for uncertainty propagation, inspired by uncertainties for Python and Measurements.jl for Julia. The library tracks the functional correlation between dependent and independent variables, ensuring that…
View article: Projector‐Based Quantum Embedding Study of Iron Complexes
Projector‐Based Quantum Embedding Study of Iron Complexes Open
Projection‐based embedding theory (PBET) is used to calculate and assess the challenging spin‐crossover energies for a selection of small Fe‐containing systems by embedding the metal center into the frozen potential of the ligands. MP2, CC…
View article: QCUncertainty/sigma
QCUncertainty/sigma Open
Sigma is a header-only C++ library for uncertainty propagation throughout mathematical operations on floating point values.
View article: Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory Open
With the growing reliance of modern supercomputers on accelerator-based architecture such a graphics processing units (GPUs), the development and optimization of electronic structure methods to exploit these massively parallel resources ha…
View article: PluginPlay: Enabling exascale scientific software one module at a time
PluginPlay: Enabling exascale scientific software one module at a time Open
For many computational chemistry packages, being able to efficiently and effectively scale across an exascale cluster is a heroic feat. Collective experience from the Department of Energy’s Exascale Computing Project suggests that achievin…
View article: NWChemEx-Project/PluginPlay
NWChemEx-Project/PluginPlay Open
A framework for developing modular software.
View article: Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches
Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches Open
Projector-based embedding is a relatively recent addition to the collection of methods that seek to utilize chemical locality to provide improved computational efficiency. This work considers the interactions between the different proposed…
View article: From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape Open
Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemist…
View article: P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry
P <span>SI4</span> 1.4: Open-source software for high-throughput quantum chemistry Open
PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted…
View article: Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry
Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry Open
Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation th…
View article: Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry
Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry Open
Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theor…
View article: psi4/psi4numpy v1.0
psi4/psi4numpy v1.0 Open
Psi4NumPy demonstrates the 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 compute…