Related papers: Towards a Linear-Scaling DFT Technique: The Densit…

We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…

We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

An exact result for the reduced density matrix on a finite interval for a $1+1$ dimensional free real scalar field in the ground state is presented. In the massless case, the Williamson decomposition of the appearing kernels is explicitly…

We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT…

The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…

Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace…

We present an extension of reverse engineered Kohn-Sham potentials from a density matrix renormalization group calculation towards the construction of a density functional theory functional via deep learning. Instead of applying machine…

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…

Non-perturbative limitations on low-energy effective field theories (EFTs) based on the characteristics of high-energy theory are provided by the analyticity of the flat-space version of the S-matrix. Although the analyticity of the…

Pseudospectral analysis is fundamental for quantifying the sensitivity and transient behavior of nonnormal matrices, yet its computational cost scales cubically with dimension, rendering it prohibitive for large-scale systems. While…

We present a universal technique for quantum state estimation based on the maximum-likelihood method. This approach provides a positive definite estimate for the density matrix from a sequence of measurements performed on identically…

It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of $L^2$…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…