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This paper aims to define, quantify, and analyze the feature complexity that is learned by a DNN. We propose a generic definition for the feature complexity. Given the feature of a certain layer in the DNN, our method disentangles feature…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Studies of fragmentation and parton density functions are a core component of researchin high energy particle and nuclear physics. These quantities are inherently interestingas a probe of the quantum nature of the strong force and are also…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…
Fixed-order perturbative calculations for differential cross sections can suffer from non-physical artifacts: they can be non-positive, non-normalizable, and non-finite, none of which occur in experimental measurements. We propose a…
Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…
In this contribution we generalize the classical Fourier Mellin transform [S. Dorrode and F. Ghorbel, Robust and efficient Fourier-Mellin transform approximations for gray-level image reconstruction and complete invariant description,…
Noncommutative coordinates are decomposed into a sum of geometrical ones and a universal quantum shift operator. With the help of this operator, the mapping of a commutative field theory into a noncommutative field theory (NCFT) is…
The derivative discontinuity in the exact exchange-correlation potential of ensemble Density Functional Theory (DFT) is investigated at the specific integer number that corresponds to the maximum number of bound electrons, $J_{max}$. A…
The problem of infinities in quantum field theory (QRT) is a long standing problem in physics.For solving this problem, different renormalization techniques have been suggested but the problem still persists. Here we suggest another…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…
This paper provides a mean value theorem for arithmetic functions $f$ defined by $$f(n)=\prod_{d|n}g(d),$$ where $g$ is an arithmetic function taking values in $(0, 1]$ and satisfying some generic conditions. As an application of our main…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
Interesting non-linear functions on the phase spaces of classical field theories can never be quantized immediately because the basic fields of the theory become operator valued distributions. Therefore, one is usually forced to find a…
We prove that the theorems of TDDFT can be applied to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…