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          <p class="eyebrow">Theoretical and Computational Quantum Dynamics</p>
          <h1>Following energy and charge as matter evolves.</h1>
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            We develop quantum and quantum-classical theories, open-source software,
            and conduct atomistic simulations to understand nonadiabatic processes in
            molecules, nanomaterials, and energy materials.
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          <h2>At a glance</h2>
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            <strong>Quantum dynamics</strong>
            <span>New theory, benchmarks, and practical simulation methods</span>
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            <strong>Open software</strong>
            <span>Libra and community tools for nonadiabatic molecular dynamics</span>
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            <strong>Energy materials</strong>
            <span>Charge, exciton, spin, and vibrational relaxation processes</span>
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            <p class="eyebrow">What we investigate</p>
            <h2>From fundamental dynamics to predictive materials modeling</h2>
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            Our work connects formal theory, efficient computational methodology,
            and applications where electronic and nuclear motion cannot be separated.
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            <img class="card-image" src="images/research2.png" alt="Schematic ladder comparing quantum dynamics methodologies">
            <span class="card-number">01</span>
            <h3>Theory and assessment</h3>
            <p>We develop and benchmark quantum-classical approaches, studying coherence, correlations, representation invariance, and the limits of common approximations.</p>
            <a class="text-link" href="research.html">Read about theory</a>
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            <img class="card-image" src="images/research3.png" alt="Computational workflow for nonadiabatic molecular dynamics">
            <span class="card-number">02</span>
            <h3>Methods and software</h3>
            <p>We create scalable algorithms and open implementations for nonadiabatic dynamics, state tracking, machine learning, and electronic-structure workflows.</p>
            <a class="text-link" href="soft_and_tuts.html">Explore software</a>
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            <img class="card-image" src="images/research1.png" alt="Examples of materials studied with nonadiabatic dynamics">
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            <h3>Excited-state materials</h3>
            <p>We model charge and energy transfer in quantum dots, two-dimensional materials, interfaces, perovskites, fullerenes, and molecular systems.</p>
            <a class="text-link" href="research.html">See applications</a>
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          <span>Open-source science</span>
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          <p class="eyebrow">Featured software</p>
          <h2>Libra: a modular library for quantum dynamics</h2>
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            Libra brings together model Hamiltonians, electronic-structure interfaces,
            nonadiabatic molecular dynamics, trajectory surface hopping, decoherence,
            and data-analysis tools in an open development environment.
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            The project supports both methodological research and reproducible
            simulations of realistic molecular and materials systems.
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            <p class="eyebrow">Recent work</p>
            <h2>Selected publications</h2>
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          <p>Recent advances in benchmarking nonadiabatic methods and understanding relaxation in dense excited-state manifolds.</p>
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            <div class="publication-year">2026</div>
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              <h3><a href="https://doi.org/10.1063/5.0314503">Assessment of trajectory surface hopping methods in long-time nonadiabatic dynamics</a></h3>
              <p>Shakiba, Han, Mukherjee, and Akimov · <em>Journal of Chemical Physics</em> 164, 104110</p>
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          <article class="publication">
            <div class="publication-year">2026</div>
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              <h3><a href="https://doi.org/10.1021/acs.jpclett.6c00006">Electronic Shannon Entropy as an Effective Descriptor of Nonradiative Dynamics in Dense Manifolds of Excited States</a></h3>
              <p>Yasin, Shakiba, and Akimov · <em>Journal of Physical Chemistry Letters</em> 17, 2812–2822</p>
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          <article class="publication">
            <div class="publication-year">2025</div>
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              <h3><a href="https://doi.org/10.1021/acs.jctc.5c01635">Toward Community-Driven Benchmarking and Ranking of Nonadiabatic Dynamics Methodologies</a></h3>
              <p>Akimov · <em>Journal of Chemical Theory and Computation</em> 21, 11821–11846</p>
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          <h2>Build theory, software, and scientific insight with us.</h2>
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            We welcome motivated students interested in chemistry, physics,
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          <div class="join-option"><strong>Graduate students</strong><span>Thesis research in theory, computation, and applications</span></div>
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          Theoretical and Computational Quantum Dynamics<br>
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