Related papers: Basis-set correction based on density-functional t…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
Based on recent advancements in using machine learning for classical density functional theory for systems with one-dimensional, planar inhomogeneities, we propose a machine learning model for application in two dimensions (2D) akin to…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
The recently developed "internal" Density Functional Theory provides an existence theorem for a local potential that contains the center-of-mass correlations effects. The knowledge of the corresponding energy functional would provide a much…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
The frequency-dependent response of a one-dimensional fermion system is investigated using Current Density Functional Theory (CDFT) within the local approximation (LDA). DFT-LDA, and in particular CDFT-LDA, reproduces very well the…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
Despite their widespread success, the application of deep neural networks to functional data remains scarce today. The infinite dimensionality of functional data means standard learning algorithms can be applied only after appropriate…
This paper proposes an original adaptive refinement framework using Radial Basis Functions-generated Finite Differences method. Node distributions are generated with a Poisson Disk Sampling-based algorithm from a given continuous density…
Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we…
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…
The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…