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 ◽  
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 Algorithmic Error Mitigation Scheme for Current Quantum Processors

Quantum ◽  
2021 ◽  
Vol 5 ◽  
pp. 492
Author(s):  
Philippe Suchsland ◽  
Francesco Tacchino ◽  
Mark H. Fischer ◽  
Titus Neupert ◽  
Panagiotis Kl. Barkoutsos ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Ground State ◽  
State Of The Art ◽  
Quantum Algorithms ◽  
Quantum Circuit ◽  
Lanczos Method ◽  
Error Mitigation ◽  
Near Term ◽  
The Impact ◽  
Different Sources

We present a hardware agnostic error mitigation algorithm for near term quantum processors inspired by the classical Lanczos method. This technique can reduce the impact of different sources of noise at the sole cost of an increase in the number of measurements to be performed on the target quantum circuit, without additional experimental overhead. We demonstrate through numerical simulations and experiments on IBM Quantum hardware that the proposed scheme significantly increases the accuracy of cost functions evaluations within the framework of variational quantum algorithms, thus leading to improved ground-state calculations for quantum chemistry and physics problems beyond state-of-the-art results.

Reassessment of the ground state reaction by quantum chemistry methods

2001 ◽  
Vol 264 (2) ◽  
pp. 153-161 ◽  
Author(s):  
I Hadjebar ◽  
M Nait Achour ◽  
A Boucekkine ◽  
G Berthier
Keyword(s):  
Quantum Chemistry ◽  
Ground State

scholarly journals Variational Quantum Chemistry Programs in JaqalPaq

Entropy ◽  
2021 ◽  
Vol 23 (6) ◽  
pp. 657
Author(s):  
Oliver G. Maupin ◽  
Andrew D. Baczewski ◽  
Peter J. Love ◽  
Andrew J. Landahl
Keyword(s):  
Quantum Chemistry ◽  
Programming Language ◽  
Ground State ◽  
Scientific Computing ◽  
Assembly Language ◽  
Quantum Algorithm ◽  
Meta Programming ◽  
Dissociation Curves ◽  
Ground State Energies ◽  
Python Package

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.

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
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