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Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…

Strongly Correlated Electrons · Physics 2009-11-10 D. Vollhardt , K. Held , G. Keller , R. Bulla , Th. Pruschke , I. A. Nekrasov , V. I. Anisimov

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

Strongly Correlated Electrons · Physics 2013-11-14 Alamgir Kabir , Volodymyr Turkowski , Talat S. Rahman

Chiral Effective Field Theory ($\chi$EFT) has been extensively used to study the $NN$ interaction during the last three decades. In Effective Field Theories (EFTs) the renormalization is performed order by order including the necessary…

Nuclear Theory · Physics 2021-06-30 D. R. Entem , J. A. Oller

A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…

Mesoscale and Nanoscale Physics · Physics 2009-11-13 Peter Schmitteckert , Ferdinand Evers

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…

Chemical Physics · Physics 2023-03-29 Tim Gould , Derk P. Kooi , Paola Gori-Giorgi , Stefano Pittalis

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…

Chemical Physics · Physics 2017-09-26 Yang Yang , Kurt R. Brorsen , Tanner Culpitt , Michael V. Pak , Sharon Hammes-Schiffer

Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…

Mesoscale and Nanoscale Physics · Physics 2018-03-30 Daniel Karlsson , Miroslav Hopjan , Claudio Verdozzi

I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…

Materials Science · Physics 2015-03-11 T. Banks

For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…

Quantum Physics · Physics 2019-01-08 Christian Schilling , Rolf Schilling

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

Chemical Physics · Physics 2019-04-26 Tanmay Mandal , Abhisek Ghosal , Amlan K. Roy

We introduce a new class of effective interactions to be used within the energy-density-functional approaches. They are based on regularized zero-range interactions and constitute a consistent application of the effective-theory methodology…

Nuclear Theory · Physics 2012-10-29 J. Dobaczewski , K. Bennaceur , F. Raimondi

Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…

Nuclear Theory · Physics 2017-10-26 X. Roca-Maza , Y. F. Niu , G. Colò , P. F. Bortignon

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…

Chemical Physics · Physics 2022-03-15 Eunji Sim , Suhwan Song , Stefan Vuckovic , Kieron Burke

In this paper, we discuss the construction of Effective Field Theories (EFTs) in which a chiral fermion, charged under both gauge and global symmetries, is integrated out. Inspired by typical axion models, these symmetries can be…

High Energy Physics - Phenomenology · Physics 2023-02-28 Jérémie Quevillon , Christopher Smith , Pham Ngoc Hoa Vuong

Effective Field Theories (EFTs) capture effects from heavy dynamics at low energy and represent an essential ingredient in the context of Standard Model (SM) precision tests. This document gathers a number of relevant scenarios for heavy…

High Energy Physics - Phenomenology · Physics 2020-09-04 D. Marzocca , F. Riva , J. Criado , S. Dawson , J. de Blas , B. Henning , D. Liu , C. Murphy , M. Perez-Victoria , J. Santiago , L. Vecchi , Lian-Tao Wang

We develop an Effective Field Theory (EFT) formalism to solve for the conservative dynamics of binary systems in gravity via Post-Minkowskian (PM) scattering data. Our framework combines a systematic EFT approach to compute the deflection…

High Energy Physics - Theory · Physics 2020-12-30 Gregor Kälin , Rafael A. Porto

Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…

Chemical Physics · Physics 2025-01-20 Christof Holzer , Yannick J. Franzke

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

Strongly Correlated Electrons · Physics 2009-11-13 Koichi Kusakabe , Naoshi Suzuki , Shusuke Yamanaka , Kizashi Yamaguchi

In nuclear physics, Density Functional Theory (DFT) provides the basis for state-of-the art studies of ground-state properties of heavy nuclei. However, the direct relation of the density functional underlying these calculations and the…

Nuclear Theory · Physics 2016-12-21 Sandra Kemler , Martin Pospiech , Jens Braun

A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…