2.4k citations · 2.6k across the 12 of their papers we have counts for
12 papers
Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals Characteristics
Jorge Charry, Alexandre Tkatchenko
Classifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example…
Symplectic and Thermodynamically Consistent Molecular Dynamics in the Frequency Domain
Kyunghoon Han, Alexandre Tkatchenko, Joshua T. Berryman
We introduce Fourier integrator molecular dynamics (FIMD), a method for propagating selected vibrational motion of Hamiltonian systems stably and reversibly in time while analyzing…
How Atoms Interact Within Molecules
Adil Kabylda, Malte Esders, Matteo Gori +3
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximation…
Machine Learning Multiscale Interactions
Àlex Solé, Sergio Suárez-Dou, Albert Mosella-Montoro +4
Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) mo…
MBD-ML: Many-body dispersion from machine learning for molecules and materials
Evgeny Moerman, Adil Kabylda, Almaz Khabibrakhmanov +1
Van der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must a…
QMeCha: quantum Monte Carlo package for fermions in embedding environments
Matteo Barborini, Jorge Charry, Matej Ditte +3
We present the first open access version of the QMeCha (Quantum MeCha) code, a quantum Monte Carlo (QMC) package developed to study many-body interactions between different types o…
Machine learning surrogate models of many-body dispersion interactions in polymer melts
Zhaoxiang Shen, Raúl I. Sosa, Jakub Lengiewicz +2
Accurate prediction of many-body dispersion (MBD) interactions is essential for understanding the van der Waals forces that govern the behavior of many complex molecular systems. H…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
van der Waals Torque in 2D Materials Induced by Interaction between Many-Body Charge Density Fluctuations
Zepu Kou, Yuquan Zhou, Zonghuiyi Jiang +2
Van der Waals torque determines the relative rotational motion between anisotropic objects, being of relevance to low-dimensional systems. Here we demonstrate a substantial torque…
Quantum-informed simulations for mechanics of materials: DFTB+MBD framework
Zhaoxiang Shen, Raúl I. Sosa, Stéphane P. A. Bordas +2
The macroscopic behaviors of materials are determined by interactions that occur at multiple lengths and time scales. Depending on the application, describing, predicting, and unde…
Interactions between Large Molecules: Puzzle for Reference Quantum-Mechanical Methods
Yasmine S. Al-Hamdani, Péter R. Nagy, Dennis Barton +3
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and co…
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller +1
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solv…