Related papers: Dynamic Learning of Correlation Potentials for a T…
Learning models for dynamical systems in continuous time is significant for understanding complex phenomena and making accurate predictions. This study presents a novel approach utilizing differential neural networks (DNNs) to model…
The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
We propose a method for learning constraints represented as Gaussian processes (GPs) from locally-optimal demonstrations. Our approach uses the Karush-Kuhn-Tucker (KKT) optimality conditions to determine where on the demonstrations the…
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…
The quantum hydrodynamic theory is a promising method for describing microscopic details of macroscopic systems. The hydrodynamic equation can be directly obtained from a single particle Kohn-Sham equation that includes the contribution of…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
We investigate the possibility to deduce momentum space properties from time-dependent density functional calculations. Electron and ion momentum distributions after double ionization of a model Helium atom in a strong few-cycle laser pulse…
We demonstrate machine-learning enabled large-scale dynamical simulations of electronic phase separation in double-exchange system. This model, also known as the ferromagnetic Kondo lattice model, is believed to be relevant for the colossal…
Encoding time-series with Linear Dynamical Systems (LDSs) leads to rich models with applications ranging from dynamical texture recognition to video segmentation to name a few. In this paper, we propose to represent LDSs with…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…
We consider two related tasks: (a) estimating a parameterisation of a given Gibbs state and expectation values of Lipschitz observables on this state; and (b) learning the expectation values of local observables within a thermal or quantum…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
Our work explore the time evolution of entanglement, local quantum uncertainty, and correlated coherence, within a system modeled by two double quantum dots. The dynamics is represented using a time-fractional Schr\"odinger equation, which…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…
Digital twins require computationally-efficient reduced-order models (ROMs) that can accurately describe complex dynamics of physical assets. However, constructing ROMs from noisy high-dimensional data is challenging. In this work, we…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its…