相关论文: A Reactive Molecular Dynamics Model for Uranium/Hy…
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive…
Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
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,…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
In this work, we introduce TUNeS (Temporal UNet emulator for Structure formation), a neural network framework for accelerating N-body simulations by predicting the nonlinear evolution of the matter density field from an initial particle…
Methods for efficient simulations of multidimensional quantum dynamics are essential for theoretical studies of chemical systems where quantum effects are important, such as those involving rearrangements of protons or electronic…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Modeling open quantum systems -- quantum systems coupled to a bath -- is of value in condensed matter theory, cavity quantum electrodynamics, nanosciences and biophysics. The real-time simulation of open quantum systems was advanced…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
Radiative processes play a pivotal role in shaping the thermal and chemical states of gas across diverse astrophysical environments, from the interstellar medium (ISM) to the intergalactic medium. We present a hybrid cooling model for…
Understanding and simulating how a quantum system interacts and exchanges information or energy with its surroundings is a ubiquitous problem, one which must be carefully addressed in order to establish a coherent framework to describe the…
The shell correction is proposed in the improved isospin dependent quantum molecular dynamics (ImIQMD) model, which plays an important role in heavy-ion fusion reactions near Coulomb barrier. By using the ImIQMD model, the static and…
We present a molecular dynamics simulation study of CH$_3$NH$_3$PbI$_3$ based on forces calculated from density functional theory. The simulation were performed on model systems having 8 and 27 unit cells, and for a total simulation time of…
The present work purports to identify candidate carriers of the UIBs. This requires a procedure for the computation of the emission spectrum of any given candidate. The procedure used here consists in exciting the carrier into a state of…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…