scholarly journals DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry

2021 ◽  
Vol 259 ◽  
pp. 107651
Author(s):  
Mario Piris ◽  
Ion Mitxelena
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
Natural Orbital

scholarly journals Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

2020 ◽  
Author(s):  
Daniel Smith ◽  
Lori Burns ◽  
Andrew Simmonett ◽  
Robert Parrish ◽  
Matthew Schieber ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Quantum Chemistry ◽  
Open Source ◽  
Density Functional ◽  
Many Body ◽  
Hartree Fock ◽  
Large Numbers ◽  
Many Body Perturbation Theory ◽  
Infrastructure Project ◽  
Job Specification

<div> <div> <div> <p>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 theory, and coupled-cluster theory. Most of the methods are quite efficient thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of Psi4’s core functionality via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSchema data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCArchive Infrastructure project, make the latest version of Psi4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs. </p> </div> </div> </div>

scholarly journals ACE-Molecule: An open-source real-space quantum chemistry package

2020 ◽  
Vol 152 (12) ◽  
pp. 124110 ◽  
Author(s):  
Sungwoo Kang ◽  
Jeheon Woo ◽  
Jaewook Kim ◽  
Hyeonsu Kim ◽  
Yongjun Kim ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
Real Space

scholarly journals The MolSSI QCA rchive project: An open‐source platform to compute, organize, and share quantum chemistry data

2020 ◽  
Author(s):  
Daniel G. A. Smith ◽  
Doaa Altarawy ◽  
Lori A. Burns ◽  
Matthew Welborn ◽  
Levi N. Naden ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
Chemistry Data

scholarly journals Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

2021 ◽  
Author(s):  
Maximilian Scheurer ◽  
Peter Reinholdt ◽  
Jógvan Magnus Haugaard Olsen ◽  
Andreas Dreuw ◽  
Jacob Kongsted
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
Fast Multipole Method ◽  
Black Box ◽  
Model Systems ◽  
Linear Scaling ◽  
Biomolecular Systems ◽  
Efficient Treatment ◽  
Computational Spectroscopy ◽  
Polarizable Embedding

<div>We present open-source implementations of the linear-scaling Fast Multipole Method (FMM) within the Polarizable Embedding (PE) model for efficient treatment of large polarizable environments in computational spectroscopy simulations. The implementations are tested for accuracy, efficiency, and usability on model systems as well as more realistic biomolecular systems. We explain how FMM parameters affect the calculation of molecular properties and show that PE calculations employing FMM can be carried out in a black-box manner. The efficiency of the linear-scaling approach is demonstrated by simulating the UV/Vis spectrum of a chromophore in an environment of more than one million polarizable sites. Our implementations are interfaced to several open-source quantum chemistry programs, making computational spectroscopy</div><div>simulations within the PE model and FMM available to a large variety of methods and a broad user base.</div>

scholarly journals Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

2019 ◽  
Vol 150 (22) ◽  
pp. 220901 ◽  
Author(s):  
Michael B. O’Connor ◽  
Simon J. Bennie ◽  
Helen M. Deeks ◽  
Alexander Jamieson-Binnie ◽  
Alex J. Jones ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Virtual Reality ◽  
Quantum Chemistry ◽  
Open Source ◽  
Drug Binding

scholarly journals The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up

2019 ◽  
Vol 15 (3) ◽  
pp. 1728-1742 ◽  
Author(s):  
James S. Spencer ◽  
Nick S. Blunt ◽  
Seonghoon Choi ◽  
Jiří Etrych ◽  
Maria-Andreea Filip ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
Ground State

scholarly journals Psi4 1.4: Open-source software for high-throughput quantum chemistry

2020 ◽  
Vol 152 (18) ◽  
pp. 184108 ◽  
Author(s):  
Daniel G. A. Smith ◽  
Lori A. Burns ◽  
Andrew C. Simmonett ◽  
Robert M. Parrish ◽  
Matthew C. Schieber ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
High Throughput ◽  
Open Source Software

scholarly journals Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

2021 ◽  
Author(s):  
Maximilian Scheurer ◽  
Peter Reinholdt ◽  
Jógvan Magnus Haugaard Olsen ◽  
Andreas Dreuw ◽  
Jacob Kongsted
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
Fast Multipole Method ◽  
Black Box ◽  
Model Systems ◽  
Linear Scaling ◽  
Biomolecular Systems ◽  
Efficient Treatment ◽  
Computational Spectroscopy ◽  
Polarizable Embedding

<div>We present open-source implementations of the linear-scaling Fast Multipole Method (FMM) within the Polarizable Embedding (PE) model for efficient treatment of large polarizable environments in computational spectroscopy simulations. The implementations are tested for accuracy, efficiency, and usability on model systems as well as more realistic biomolecular systems. We explain how FMM parameters affect the calculation of molecular properties and show that PE calculations employing FMM can be carried out in a black-box manner. The efficiency of the linear-scaling approach is demonstrated by simulating the UV/Vis spectrum of a chromophore in an environment of more than one million polarizable sites. Our implementations are interfaced to several open-source quantum chemistry programs, making computational spectroscopy</div><div>simulations within the PE model and FMM available to a large variety of methods and a broad user base.</div>

scholarly journals Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

2020 ◽  
Author(s):  
Daniel Smith ◽  
Lori Burns ◽  
Andrew Simmonett ◽  
Robert Parrish ◽  
Matthew Schieber ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Quantum Chemistry ◽  
Open Source ◽  
Density Functional ◽  
Many Body ◽  
Hartree Fock ◽  
Large Numbers ◽  
Many Body Perturbation Theory ◽  
Infrastructure Project ◽  
Job Specification

<div> <div> <div> <p>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 theory, and coupled-cluster theory. Most of the methods are quite efficient thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of Psi4’s core functionality via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSchema data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCArchive Infrastructure project, make the latest version of Psi4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs. </p> </div> </div> </div>

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