Related papers: Multimer Embedding for Molecular Crystals Utilizin…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
We calculated the 4He trimer and tetramer ground and excited states with the LM2M2 potential using our Gaussian expansion method (GEM) for ab initio variational calculations of few-body systems. The method has extensively been used for a…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate \emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave \emph{et…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
Polarons can serve as an ideal platform to identify few-body correlations in tackling complex many-body problems. In this work, we reveal various crystalline few-body correlations smoothly emergent from the mass-imbalanced Fermi polarons in…
Predicting the rheological behavior of associative polymers bridging colloidal particles into transient networks is fundamentally challenging because the coupled spatiotemporal scales prevent efficient molecular-fidelity modeling. We…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
Advancement of molecular devices will critically depend on the approach to establish electrical connections to the functional molecule(s). We produced a molecular device strategy which is based on chemically attaching of molecules between…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
We present a computationally efficient multiscale method for preparing equilibrated, isotropic long chain model polymer melts. As an application we generate Kremer-Grest melts of $1000$ chains with $200$ entanglements and $25000$-$2000$…
The multislice method, which simulates the propagation of the incident electron wavefunction through a crystal, is a well-established method for analyzing the multiple scattering effects that an electron beam may undergo. The inclusion of…
Elucidating the physics of a concentrated suspension of ring polymers, or of an ensemble of ring polymers in a complex environment, is an important outstanding question in polymer physics. Many of the characteristic features of these…
In molecular crystals like MePTCDI and PTCDA the molecule are regularly arranged creating quasi-one-dimensional molecular stacks. The intermolecular distance in a stack (about 3.3 A) is comparable with the electron--hole distance in the…
We determine the energetically lowest lying states in the BEC-BCS crossover regime of s-wave interacting two-component Fermi gases under harmonic confinement by solving the many-body Schrodinger equation using two distinct approaches.…
Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…
Within a 2-D scattering model, we investigate the vibrational relaxation of an idealized molecule colliding with a metal surface. Two perturbative nonadiabatic dynamics schemes are compared: $(i)$ electronic friction (EF) and $(ii)$…
For moir\'e bilayer TMD superlattices, full-configuration-interaction (FCI) calculations are presented that take into account both the intra-moir\'e-quantum-dot (MQD) charge-carrier Coulombic interactions, as well as the crystal-field…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…