Related papers: Generalized Method for Charge Transfer Equilibrati…
The interaction between two adjacent charged surfaces immersed in aqueous solution is known to be affected by charge regulation - the modulation of surface charge as two charged surfaces approach each other. This phenomenon is particularly…
Orbital magnetization, a key property arising from the orbital motion of electrons, plays a crucial role in determining the magnetic behavior of molecules and solids. Despite its straightforward calculation in finite systems, the…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
We present a multi-timescale Quantum Averaging Theory (QAT), a unitarity-preserving generalized Floquet framework for analytically modeling periodically and almost-periodically driven quantum systems across multiple timescales. By…
The emergence of billion-parameter diffusion models such as Stable Diffusion XL, Imagen, and DALL-E 3 has significantly propelled the domain of generative AI. However, their large-scale architecture presents challenges in fine-tuning and…
We propose a highly efficient mixed quantum-classical molecular dynamics scheme based on a solution of the quantum-classical Liouville equation (QCLE). By casting the equations of motion for the quantum subsystem and classical bath degrees…
We develop {\it ab initio} relativistic QED theory for elastic electron scattering on hydrogen-like highly charged ions for impact energies where, in addition to direct (Coulomb) scattering, the process can also proceed via formation and…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
The thermodynamic Bethe ansatz method is employed for the study of the integrable critical $RSOS(q_{1}, q_{2};q)$ model. The high and low temperature behavior are investigated, and the central charge of the effective conformal field theory…
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods…
Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and computationally…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…
We introduce and analyse a mathematical model describing the dynamics of particles generated by charge-exchange interactions. The model extends the well-established exchange-driven growth model, previously studied in several works, by…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor…
The rapid increase in the volume of data increased the size and complexity of the deep learning models. These models are now more resource-intensive and time-consuming for training than ever. This paper presents a quantum transfer learning…
We study a bulk-surface coupled system that describes the processes of lipid-phase separation and lipid-cholesterol interaction on cell membranes, in which cholesterol exchange between cytosol and cell membrane is also incorporated. The PDE…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…