A5052098126- Scientific Computing and Data Management
- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Distributed and Parallel Computing Systems
- Advanced Data Storage Technologies
- Inorganic Chemistry and Materials
- Machine Learning in Materials Science
- Chemical Thermodynamics and Molecular Structure
- Quantum, superfluid, helium dynamics
University of Georgia
2021-2024
Bethel University
2018
Psi4NumPy demonstrates the use of efficient computational kernels from open-source Psi4 program through popular NumPy library for linear algebra in Python to facilitate rapid development clear, understandable computer code new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created number including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster configuration...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality composability than could be achieved a single program. The Quantum Chemistry Common Driver Databases (QCDB) project provides such capability through an application programming interface (API) facilitates interoperability across multiple quantum chemistry software packages. In tandem Molecular...
<div> <p><i>Psi4NumPy</i> demonstrates the use of efficient computational kernels from open- source <i>Psi4</i> program through popular <i>NumPy</i> library for linear algebra in Python to facilitate rapid development clear, understandable computer code new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created number including self-consistent field (SCF), SCF...
Abstract Thallium chemistry is experiencing unprecedented importance. Therefore, it valuable to characterize some of the simplest thallium compounds. Stationary points along singlet and triplet TlH potential energy surface have been characterized. point geometries were optimized with CCSD(T)/aug‐cc‐pwCVQZ‐PP method. Harmonic vibrational frequencies computed at same level theory while anharmonic CCSD(T)/aug‐cc‐pwCVTZ‐PP theory. Final energetics obtained CCSDT(Q) Basis sets up augmented...
Psi4NumPy demonstrates the use of efficient computational kernels from open- source Psi4 program through popular NumPy library for linear algebra in Python to facilitate rapid development clear, understandable computer code new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created number including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster configuration...