相关论文: Can Density Matrix Embedding Theory with the Compl…

We consider the exponential matrix representing the dynamics of the Fermi-Bose model in an undepleted bosonic field approximation. A recent application of this model is molecular dimers dissociating into its atomic compounds. The problem is…

In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and for the first time the exact density-to-wavefunction map that underly the…

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…

We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…

We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is fundamentally non-perturbative and thus captures not only the…

We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…

We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…

Partial Differential Equations (PDEs) are fundamental for modeling physical systems, yet solving them in a generic and efficient manner using machine learning-based approaches remains challenging due to limited multi-input and multi-scale…

The Dynamical Mean Field Theory (DMFT) is a powerful tool for calculating highly correlated systems (both bosonic and fermionic) in a state of thermodynamic equilibrium. However, in the case of non-equilibrium states, the method has…

In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological…

Approximated numerical techniques, for the solution of the elastic wave scattering problem over semi-infinite domains are reviewed. The approximations involve the representation of the half-space by a boundary condition described in terms…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

To further reduce the lattice thermal conductivity of thermoelectric materials, the technique of embedding nano-inclusions into bulk matrix materials, in addition to point defect scattering via alloying, was widely applied. Differential…

We study layered systems and heterostructures of s-wave superconductors by means of a suitable generalization of Dynamical Mean-Field Theory. In order to reduce the computational effort, we consider an embedding scheme in which a relatively…

Matrix acidization simulation is a challenging task in the study of flows in porous media, due to the changing porosity in the procedure. The improved DBF framework is one model to do this simulation, and its numerical scheme discretises…

Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density. Inverse Kohn-Sham (KS) density functional…

A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…

Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…

Fluid-particle systems are very common in many natural processes and engineering applications. However, accurately and efficiently modelling fluid-particle systems with complex particle shapes is still a challenging task. Here, we present a…