Chemical Physics
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
Transition state (TS) characterization is central to computational reaction modeling, yet conventional approaches depend on expensive density functional theory (DFT) calculations, limiting their scalability. Machine learning interatomic…
A theoretical study of spin dynamics in non-relativistic particle beams with interacting angular momenta traversing static, spatially varying magnetic fields is presented. The computational framework evaluates sinusoidal magnetic field…
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…
We investigate the application of matrix product state (MPS) representations of the influence functionals (IF) for the calculation of real-time equilibrium correlation functions in open quantum systems. Focusing specifically on the unbiased…
We present a velocity-gauge formalism for computing nonlinear current response functions in periodic systems and apply it to the Su-Schrieffer-Heeger (SSH) model as a minimal topological testbed. By retaining the full minimal coupling…
Photo-induced dynamics of electronic processes in materials are driven by the coupling between electronic and nuclear degrees of freedom. Here we construct 1D and 2D organic-inorganic tin halides to investigate the functional role of…
We present extensive \emph{ab initio} path integral Monte Carlo (PIMC) results for the dynamic properties of the finite temperature uniform electron gas (UEG) over a broad range of densities, $2\leq r_s\leq300$. We demonstrate that the…
This work presents a novel methodology termed Direct Diabatic States Construction (DDSC), which integrates fragment wavefunctions into an anti-symmetric wavefunction for the entire system. Using a fragment-localized state-consistent…
We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of the…
We investigate the intrinsic behavior of ionic liquids under shear flow, using a coarse-grained model of C4mim-PF6 as a prototypical example. The importance of long-ranged electrostatics is assessed as a function of shear rate by comparing…
Ionic transport within charged nanopores is commonly represented by resistor-capacitor transmission line circuits, where charging electrical double layers are modeled as capacitors, and the resistance to ionic current is modeled as…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…
Molecular dynamics (MD) simulations play a crucial role in resolving the underlying conformational dynamics of molecular systems. However, their capability to correctly reproduce and predict dynamics in agreement with experiments is limited…
Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
Thermally activated delayed fluorescence (TADF) offers the promise of highly efficient organic light emitting diodes (OLEDs), without the heavy metals requirement of the previous generation of OLEDs. However, the design of new TADF emitters…
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…
Polaritonic chemistry offers the possibility of modifying molecular properties and even influencing chemical reactivity through strong coupling between vibrational transitions and confined light modes in optical cavities. Despite…