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  1. Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation

    Publication
    We introduce a size-consistent and orbital-invariant formalism for constructing correlation functionals based on the adiabatic connection for density functional theory (DFT). By constructing correlation energy matrices …

  2. Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials

    Publication
    The solid-electrolyte interphase (SEI) is a complex, multicomponent film that forms on the lithium metal anode in lithium-ion batteries. The SEI is formed through the decomposition …

  3. Improved energies and wave function accuracy with Weighted Variational Monte Carlo

    Publication
    Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize …

  4. Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals

    Publication
    We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO …

  5. Diabatic states of charge transfer with constrained charge equilibration

    Publication
    Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or adiabatic excited states …

  6. Periodic Local Coupled-Cluster Theory for Insulators and Metals

    Publication
    We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs …

  7. Simulating anharmonic vibrational polaritons beyond the long wavelength approximation

    Publication
    In this work we investigate anharmonic vibrational polaritons formed due to strong light-matter interactions in an optical cavity between radiation modes and anharmonic vibrations beyond the long …

  8. Reaction Rate Theory for Electric Field Catalysis in Solution

    Publication
    The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a theory of electric …

  9. Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory

    Publication
    The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem …

  10. Improved Fast Randomized Iteration Approach to Full Configuration Interaction

    Publication
    We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for …

  11. Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory

    Publication
    We present an ab initio study of electronically excited states of three-dimensional solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double …

  12. Recent developments in the PySCF program package

    Publication
    PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new …

  13. Ab Initio Linear and Pump-Probe Spectroscopy of Excitons in Molecular Crystals

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  14. Special topic on dynamics of open quantum systems

    Publication

  15. A unification of the Holstein polaron and dynamic disorder pictures of charge transport in organic semiconductors

    Publication

  16. Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study

    Publication

  17. Coupled-cluster impurity solvers for dynamical mean-field theory

    Publication

  18. Large Band Edge Tunability in Colloidal Nanoplatelets

    Publication

  19. Dielectric disorder in two-dimensional materials

    Publication

  20. Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error using Fast Randomized Iteration

    Publication

  21. Many-body simulation of two-dimensional electronic spectroscopy of excitons and trions in monolayer transition-metal dichalcogenides

    Publication

  22. Ab Initio Lifetime and Concomitant Double-Excitation Character of Plasmons at Metallic Densities

    Publication