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<!DOCTYPE html>
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<h1><ul>
<li><a href="index.html"><font color=#3ba666>mayhall group</font></a></li>
<li><a>|</a></li>
<li><a href="http://www.chem.vt.edu/">Virginia Tech</a></li>
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<li><a href="index.html">Home</a></li>
<li><a href="people.html">People</a></li>
<li><a href="research.html">Research</a></li>
<li><a href="publications.html">Publications</a></li>
<li><a><a2 href="software.html">Software</a2></a></li>
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<h2>Software</h2>
<h5>
We aim to make as much of the software we write as possible both open-source and easily accessible. Below, one can find
<a href="https://github.com/mayhallgroup"> <u>github</u></a> repositories associated with different projects that are either underway,
or have been published. If the desired code can't be found, feel free to contact us.
</h5>
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<section class="feature 4u 12u$(small)">
<!--<h3 class="title"><a href="https://github.com/mayhallgroup/adapt-vqe">ADAPT-VQE</a></h3>-->
<a class='button alt' href="https://github.com/nmayhall-vt/FermiCG">FermiCG</a>
<h3 class="title"></h3>
<h6>FermiCG ("Fermionic Course-Graining") is a code for computing high-accuracy electronic states for molecular systems in a tensor product state (TPS) basis. Unlike in the traditional Slater determinant basis, a TPS basis can be chosen such that each basis vector has a considerable amount of electron correlation already included. As a result, the exact wavefunction in this basis can be considerably more compact. This increased compactness comes at the cost of a significant increase in complexity for determining matrix elements. So far, we have implemented multiple approach for discovering highly accurate wavefunctions in this TPS basis. This package includes:
The repository found contains the code used to generate the results for publications:
<div class="entry-content">
<ul>
<li><p><b>Generalization of the tensor product selected CI method for molecular excited states</b>
<br />
Nicole M. Braunscheidel, Vibin Abraham, Nicholas J. Mayhall
<br />
<i>Preprint</i>, (2023):
<a href=https://arxiv.org/abs/2303.02232>preprint</a>
</p>
</li>
<li><p><b> Coupled electron pair-type approximations for tensor product state wavefunctions</b>
<br />
Vibin Abraham and Nicholas J. Mayhall
<br />
<i>Journal of Chemical Theory and Computation</i> 18, 4856 (2022):
<a href=https://pubs.acs.org/doi/10.1021/acs.jctc.2c00589>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2206.02333>preprint</a>
</p>
</li>
<li><p><b>Selected Configuration Interaction in a Basis of Cluster State Tensor Products</b><br />
Vibin Abraham and Nicholas J. Mayhall
<br />
<i>Journal of Chemical Theory and Computation</i>, 16, 6098-6113 (2020):
<a href=https://pubs.acs.org/doi/10.1021/acs.jctc.0c00141>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2002.03107>preprint</a></p>
</li>
</ul>
</div>
</h6>
</section>
<section class="feature 4u 12u$(small)">
<!--<h3 class="title"><a href="https://github.com/mayhallgroup/adapt-vqe">ADAPT-VQE</a></h3>-->
<a class='button alt' href="https://github.com/mayhallgroup/adapt-vqe">ADAPT-VQE</a>
<h3 class="title"></h3>
<h6> This code uses uses PySCF for molecular integrals and OpenFermion for forming the fermion-qubit mapping.
This is a noise free implementation which uses direct exponentiation of Pauli operators in the full Hilbert space.
As such, the code is limited to about 6 spatial orbitals.
For product form ansatze, an efficient recursive gradient algorithm is used for faster quasi-Newton optimization.
The repository found contains the code used to generate the results for publications:
<div class="entry-content">
<ul>
<li><p><b>An adaptive variational algorithm for exact molecular simulations on a quantum computer</b><br />
Harper R. Grimsley, Sophia E. Economou, Edwin Barnes, N. J. Mayhall<br />
<i>Nature Communications</i>, 10, 3007, (2019):
<a href=https://www.nature.com/articles/s41467-019-10988-2?utm_source=other_website&utm_medium=display&utm_content=leaderboard&utm_campaign=JRCN_2_LW_X-moldailyfeed&error=cookies_not_supported&code=55be89d0-c3c3-4c68-aee9-7424ed20999f>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/1812.11173>preprint</a>
</p></li>
</ul>
</div>
</h6>
</section>
<section class="feature 4u$ 12u$(small)">
<a class='button alt' href="https://github.com/mayhallgroup/ctrlq">CtrlQ</a>
<!--<h3 class="title"><a href="6634_notes.pdf"></a></h3>-->
<h3 class="title"></h3>
<h6>
CtrlQ is an open-source tool designed to simulate a gate-free state preparation on a Transmon qubit device using analog control pulses.
The analog control pulses can be variationally shaped to drive an initial state to a target state in the framework of ctrl-VQE.
In molecular systems, ctrl-VQE can be used to drive the initial Hartree Fock state to the full configuration interaction (FCI) state with substantial pulse duration speedups as compared to a gate-based compilation.
The control quantum program (CtrlQ) is written in python with bindings to C++ codes for highly efficient time-evolution of quantum systems either using an ordinary-differential-equation or the Suzuki-Trotter expansion.
The repository found contains the code used to generate the results for publications:
<div class="entry-content">
<ul>
<li><p><b>Gate-free state preparation for fast variational quantum eigensolver simulations: ctrl-VQE</b><br />
Oinam Romesh Meitei<sup>*</sup>, Bryan T. Gard<sup>*</sup>, George S. Barron, David P. Pappas, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
<br />
<i>Submitted</i>, (2020):
<a href=https://arxiv.org/abs/2008.04302>preprint</a>
<sup>*</sup>Co-first authors
</p>
</li>
</ul>
</div>
</h6>
</section>
</div>
<div class="row">
<section class="feature 4u 12u$(small)">
<a class='button alt' href="https://github.com/mayhallgroup/psi4fockci">Fock Space CI (DETCI)</a>
<!--<h3 class="title"><a href="6634_notes.pdf"></a></h3>-->
<h3 class="title"></h3>
<h6>
This code uses presents and interface to use the RAS-CI functionality of the DETCI module in PSI4 to create the target configuration spaces for the various Fock-CI methods.
As a string-based implementation, this code is general for arbitrary numbers of spin-flips/IPs/EAs, but comes at the cost of a larger computational overhead, including
string based indexing, and full two-electron integral storage. This repository contains the code used to generate the results for publications:
<div class="entry-content">
<ul>
<li><p><b>A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems</b><br />
Shannon E. Houck, N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 15, 2278-2290 (2019):
<a href=https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b01268>article</a>
<a>|</a>
<a href=https://chemrxiv.org/articles/A_Combined_Spin-Flip_and_IP_EA_Approach_for_Handling_Spin_and_Spatial_Degeneracies_Application_to_Double_Exchange_Systems/7445939/1>preprint</a></p></li>
</ul>
</div>
</h6>
</section>
<section class="feature 4u 12u$(small)">
<a class='button alt' href="https://github.com/mayhallgroup/nbody_tucker">n-body Tucker</a>
<h3 class="title"></h3>
<h6> This code implements the n-body Tucker approach for isotropic Heisenberg spin Hamiltonians.
The repository found contains the code used to generate the results for publications:
<div class="entry-content">
<ul>
<li><p><b>Using higher-order singular value decomposition to define weakly coupled and strongly correlated cluster states: the n-body Tucker approximation</b><br />
N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 13, 4818-4828, (2017):
<a href=http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00696>article</a></p></li>
</ul>
</div>
</h6>
</section>
<section class="feature 4u 12u$(small)">
<a class='button alt' href="https://github.com/mayhallgroup/PsiEmbed">PsiEmbed</a>
<h3 class="title"></h3>
<h6> This code implements the interface to both PSI4 and PySCF for performing WFT-in-DFT projection based embedding
methods described in the following publications:
<div class="entry-content">
<ul>
<li><p><b>Simple and efficient truncation of virtual spaces in embedded wave functions via concentric localization</b><br />
Daniel Claudino, N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 15, 6085-6096 (2019):
<a href=http://dx.doi.org/10.1021/acs.jctc.9b00682>article</a>
<a>|</a>
<a href=https://chemrxiv.org/articles/Simple_and_Efficient_Truncation_of_Virtual_Spaces_in_Embedded_Wave_Functions_via_Concentric_Localization/8846108/2>preprint</a></p></li>
<li><p><b>Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories</b><br />
Daniel Claudino, N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 15, 1053-1064 (2019):
<a href=http://pubs.acs.org/doi/10.1021/acs.jctc.8b01112>article</a>
<a>|</a>
<a href=https://chemrxiv.org/articles/Automatic_Partition_of_Orbital_Spaces_Based_on_Singular_Value_Decomposition_in_the_Context_of_Embedding_Theories/7277045/2>preprint</a></p></li>
</ul>
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</h6>
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