Related papers: Generalized Method for Charge Transfer Equilibrati…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
Atomic Force Microscopy (AFM) combined with electrical modes provides a powerful contactless approach to characterize material electrical properties at the nanoscale. However, conventional electrostatic models often overlook dynamic charge…
Fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15 2233-2245), is extended to the calculation of vertical excitation energies of solvated molecular…
The amorphous propagation of microstructures during the electrochemical charging of a battery is the main reason for the capacity decay and short circuit. The charge distribution across the micro-structure is the result of both local and…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
Quantum Amplitude Estimation (QAE) is a key primitive in quantum computing, but its standard implementation using Quantum Phase Estimation is resource-intensive, requiring a large number of coherent qubits in a single circuit block to…
A general-purpose computational homogenization framework is proposed for the nonlinear dynamic analysis of membranes exhibiting complex microscale and/or mesoscale heterogeneity characterized by in-plane periodicity that cannot be…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…
Quantum phase estimation (QPE) is an underlying technology for extracting the excitation spectra of many-electron systems, yet its practical use on current hardware is hindered by low grid resolution and environmental noises. Here we…
The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of…
We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption…
We propose a new embedding method, named Quantile-Quantile Embedding (QQE), for distribution transformation and manifold embedding with the ability to choose the embedding distribution. QQE, which uses the concept of quantile-quantile plot…
We study a quantum battery (QB) model composed of two atoms, where the charger and battery elements are coupled to a multimode vacuum field that serves as a mediator for energy transfer. Different figures of merit such as ergotropy,…
Accurate calculation of strongly correlated electronic systems requires proper treatment of both static and dynamic correlations, which remains challenging for conventional methods. To address this, we present VQE-PDFT,aquantum-classical…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical…
In this paper we apply the self-consistent generalized Langevin equation theory (SCGLE) of dynamic arrest for colloidal mixtures to predict the glass transition of a colloidal fluid permeating a porous matrix of obstacles with random…