Related papers: Wavelets for Density-Functional Theory and Post-De…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
Wavelet transforms are widely used in various fields of science and engineering as a mathematical tool with features that reveal information ignored by the Fourier transform. Unlike the Fourier transform, which is unique, a wavelet…
The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…
Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
The logical structure and the basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
A configuration-interaction time-dependent density functional theory (CI-TDDFT) for nuclear dynamics is developed. In this framework, the correlated nuclear many-body wave function is expanded in terms of time-dependent many-particle…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
The analysis of gravitational-wave (GW) signals is one of the most challenging application areas of signal processing. Wavelet transforms are specially helpful in detecting and analyzing GW transients and several analysis pipelines are…
The nondecimated or translation-invariant wavelet transform (NDWT) is a central tool in classical multiscale signal analysis, valued for its stability, redundancy, and shift invariance. This paper develops two complementary quantum…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…