Related papers: How Atoms Interact Within Molecules
We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to Density Functional Theory (DFT), generalizability across…
The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
We show that multichannel quantum defect theory (MQDT) can be applied successfully as an efficient computational method for cold molecular collisions in Li+NH, which has a deep and strongly anisotropic interaction potential. In this…
Electron quantum path interferences in strongly laser-driven aligned molecules and their dependence on the molecular alignment is an essential open problem in strong-field molecular physics. Here, we demonstrate an approach which provides…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
A many mode Floquet theory (MMFT) formalism is applied to study the interaction of a polychromatic rf-field with cold atoms trapped in a quadrupole magnetic trap. In this work, the validity of MMFT approach is first established by comparing…
Accurate interaction potentials between microscopic components such as colloidal particles or cells are crucial to understanding a range of processes, including colloidal crystallization, bacterial colony formation, and cancer metastasis.…
We extend Nuclear Lattice Effective Field Theory (NLEFT) to medium-mass nuclei, and present results for the ground states of alpha nuclei from $^4$He to $^{28}$Si, calculated up to next-to-next-to-leading order (NNLO) in the EFT expansion.…
The advent in this century of nano and microelectronics requires, by part of physicists and engineers, the need of an explanation of electrical phenomena such as the interaction of a body with external electric fields at its atomic…
This series of papers has two broader aims: 1) Construct a theory for multi-partite open quantum systems comprising several layers of structure with self-consistent back-actions. Develop the graded influence action formalism…
The dielectric nature of polar liquids underpins much of their ability to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is particularly pronounced under the periodic…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
Quantum many-body nuclear dynamics is treated at the mean-field level with the time-dependent Hartree-Fock (TDHF) theory. Low-lying and high-lying nuclear vibrations are studied using the linear response theory. The fusion mechanism is also…
The structural diversity of the solute molecules involved in biomolecular processes necessitates the characterization of the forces between charged macromolecules beyond the point-ion description. From the field theoretic partition function…
The Lorentz-invariant S-matrix elements in interacting quantum field theory (QFT) are used to represent the QFT state by a Lorentz-invariant many-time wave function. Such a wave function can be used to describe inelastic scattering…
Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However, the possibility to run extensive molecular dynamics…