Related papers: Double-hybrid density-functional theory with densi…
Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…
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…
In this paper, we propose a density estimation algorithm called \textit{Gradient Boosting Histogram Transform} (GBHT), where we adopt the \textit{Negative Log Likelihood} as the loss function to make the boosting procedure available for the…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
We discuss a $\beta$-dependent family of electronic density scalings of the form $n_\lambda(\R)=\lambda^{3\beta+1}\; n(\lambda^\beta \R)$ in the context of density functional theory. In particular, we consider the following special cases:…
A distributed sensor fusion architecture is preferred in a real target-tracking scenario as compared to a centralized scheme since it provides many practical advantages in terms of computation load, communication bandwidth, fault-tolerance,…
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling…
With the aim of generalizing histogram statistics to higher dimensional cases, density estimation via discrepancy based sequential partition (DSP) has been proposed to learn an adaptive piecewise constant approximation defined on a binary…
The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical…
The dual-fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). Most practical implementations,…
We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Inspired by the physics of magnetohydrodynamics (MHD) a simplified coupled Burgers-like model in one dimension (1d), a generalization of the Burgers model to coupled degrees of freedom, is proposed to describe 1dMHD. In addition to MHD,…
Based on the use of different exponential bases to define class-dependent error bounds, a new and highly efficient asymmetric boosting scheme, coined as AdaBoostDB (Double-Base), is proposed. Supported by a fully theoretical derivation…
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…
We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…
In this article, we analyze the Dyson equation for the density-density response function (DDRF) that plays a central role in linear response time-dependent density functional theory (LR-TDDFT). First, we present a functional analytic…
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the…