Related papers: Better force fields start with better data -- A da…
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
The CODATA recommended values of the fundamental constants are widely applied in particle, nuclear and atomic physics. They are a result of a complicated evaluation (adjustment) of numerous correlated data of different nature. Their…
While visuomotor policy has made advancements in recent years, contact-rich tasks still remain a challenge. Robotic manipulation tasks that require continuous contact demand explicit handling of compliance and force. However, most…
Body dynamics are crucial information for the analysis of human motions in important research fields, ranging from biomechanics, sports science to computer vision and graphics. Modern approaches collect the body dynamics, external reactive…
Magnetic fields are everywhere in the Universe and in our everyday life and many processes are affected by their presence, generating a rich phenomenology that depends also on other possible external agents. We review here some results,…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
Quantum information measures are used to study the quantum phase diagrams of the two-level Dicke model including the atomic dipole-dipole interaction, for a finite number of particles, with and without the rotating-wave approximation, which…
In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed to conventional alloys, presents a significant computational…
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…
There has been great progress in developing methods for machine-learned potential energy surfaces. There have also been important assessments of these methods by comparing so-called learning curves on datasets of electronic energies and…
Weak interactions form the core basis of a vast number of biological processes, in particular, those involving intrinsically disordered proteins. Here, we establish a new technique capable of probing these weak interactions between…
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…
We introduced some contact potentials that can be written as a linear combination of the Dirac delta and its first derivative, the $\delta$-$\delta'$ interaction. After a simple general presentation in one dimension, we briefly discuss a…
Interacting particle systems play a key role in science and engineering. Access to the governing particle interaction law is fundamental for a complete understanding of such systems. However, the inherent system complexity keeps the…
The importance of databases of reliable and accurate data in chemistry has substantially increased in the past two decades. Their main usage is to parametrize electronic structure theory methods, and to assess their capabilities and…
In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…
Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that only indirectly connect to their separable functional forms.…
The existence of an exactly marginal deformation in a conformal field theory is very special, but it is not well understood how this is reflected in the allowed dimensions and OPE coefficients of local operators. To shed light on this…
This study introduces a novel AI force field, namely graph-based pre-trained transformer force field (GPTFF), which can simulate arbitrary inorganic systems with good precision and generalizability. Harnessing a large trove of the data and…