相关论文: An Accurate and Transferable Machine-Learning Inte…

Representation learning for the electronic structure problem is a major challenge of machine learning in computational condensed matter and materials physics. Within quantum mechanical first principles approaches, Kohn-Sham density…

The current generation of covariant mean-field models has had many successes in calculations of bulk observables for medium to heavy nuclei, but there remain many open questions. New challenges are confronted when trying to systematically…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…

Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…

Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…

The free energy of a system is central to many material models. Although free energy data is not generally found directly, its derivatives can be observed or calculated. In this work, we present an Integrable Deep Neural Network (IDNN) that…

Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -> B2 phase transition driving its shape-memory behavior are…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…

Atomistic simulations often rely on interatomic potentials to access greater time- and length- scales than those accessible to first principles methods such as density functional theory (DFT). However, since a parameterised potential…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

The computational discovery and design of zeolites is a crucial part of the chemical industry. Finding highly accurate while computationally feasible protocol for identification of hypothetical zeolites that could be targeted experimentally…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability…

Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…