Related papers: Density Functional Theory based Electric Field Gra…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
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…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
Many experiments, and in particular gravitational wave detectors, produce continuous streams of data whose frequency representations contain discrete, relatively narrowband coherent features at high amplitude. We discuss the application of…
Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…
Nuclear effective field theories (EFTs) have been developed over the last quarter-century with considerable impact on the description of light and even medium-mass nuclei. At the core of any EFT is a systematic expansion of observables,…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
The present paper is the second of a series of publications that aim at investigating relevant directions to turn the nuclear energy density functional (EDF) method as an effective field theory (EFT). The EDF approach has known numerous…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…
The energy density functional (EDF) method is currently the only microscopic theoretical approach able to tackle the entire nuclear chart. Nevertheless, it suffers from limitations resulting from its empirical character and deteriorating…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…