相关论文: Neural-network-enabled molecular dynamics study of…

A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…

We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…

Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…

The dielectric constant of multiferroic hexagonal HoMnO_3 exhibits an unprecedented diversity of anomalies at low temperatures (1.8 K< T <10 K) and under external magnetic fields related to magnetic phase transitions in the coupled system…

Molecular-scale computation is crucial for smart materials and nanoscale devices, yet creating single-molecule systems capable of complex computations remains challenging. We present a theoretical framework for a single-molecule computer…

Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H$_2$/Pt(111) using the FLARE Bayesian force field. This achievement provides…

By means of NMR experiment and MD computer simulation we investigate the dynamical properties of a chloroadamantane orientationally disordered crystal. We find a plastic-plastic dynamical transition at T_x ~ 330 K in the pico-nanosecond…

The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

At ambient pressure CaFe2As2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low temperature orthorhombic / antiferromagnetic phase upon cooling through T ~ 170 K. With the application…

We study the ground state and the thermal phase diagram of a two-species Bose-Hubbard model, with $U(1)\times \mathbb{Z}_2$ symmetry, describing atoms and molecules on a 2D optical lattice interacting via a Feshbach resonance. Using quantum…

The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or semi-empirical force fields, machine learning force…

Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

We introduce HyperDiffusionFields (HyDiF), a framework that models 3D molecular conformers as continuous fields rather than discrete atomic coordinates or graphs. At the core of our approach is the Molecular Directional Field (MDF), a…

We study the thermal phase transition in colour SU(3) Quantum Chromodynamics (QCD) with a variable number of fermions in the fundamental representation by using lattice Monte-Carlo simulations. We collect the (pseudo) critical couplings for…

The transition dynamics from the low (L) to the high (H) confinement mode in magnetically confined plasmas is investigated using a first-principles four-field fluid model. Numerical results are in close agreement with measurements from the…

We describe here recent inelastic neutron scattering experiments on the heavy fermion compound URu2Si2 realized in order to clarify the nature of the hidden order (HO) phase which occurs below T_0 = 17.5 K at ambient pressure. The choice…

VO2 material is promising for developing energy-saving "smart window", owing to its thermochromic property induced by metal-insulator transition (MIT). However, its practical application is greatly limited by the relatively high critical…

We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…