Multiple impurities and combined local density approximations in site-occupation embedding theory
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2368-z
Abstract: Site-occupation embedding theory (SOET) is an in-principle-exact multi-determinantal extension of density-functional theory for model Hamiltonians. Various extensions of recent developments in SOET (Senjean et al. in Phys Rev B 97:235105, 2018) are explored in this… read more here.
Keywords: site occupation; embedding theory; density; site ... See more keywords
Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00285
Abstract: Quantum-mechanics-(QM)-based simulations now routinely aid in understanding and even discovering new chemistries involving molecules and materials exhibiting desired functionalities. Ab initio correlated wavefunction (CW) theories systematically improve QM methods, with many exhibiting high accuracy. However,… read more here.
Keywords: density functional; embedding theory; functional embedding; density ... See more keywords
Second-Order Active-Space Embedding Theory.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01099
Abstract: Quantum embedding schemes are a promising way to extend multireference computations to large molecules with strong correlation effects localized on a small number of atoms. This work introduces a second-order active-space embedding theory [ASET(2)] which… read more here.
Keywords: active space; order active; embedding theory; second order ... See more keywords
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01248
Abstract: Density matrix embedding theory (DMET) [ Phys. Rev. Lett. 2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Despite its success in many quantum lattice models, the extension… read more here.
Keywords: matrix embedding; space; embedding theory; bond ... See more keywords
Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00201
Abstract: We present a thorough investigation of the errors in results obtained with the combination of frozen-density embedding theory and the algebraic diagrammatic construction scheme for the polarization propagator of second order (FDE-ADC(2)). The study was… read more here.
Keywords: overlap based; embedding theory; density; density embedding ... See more keywords
An optimized cluster density matrix embedding theory
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Physics B"
DOI: 10.1088/1674-1056/ac0cdc
Abstract: We propose an optimized cluster density matrix embedding theory (CDMET). It reduces the computational cost of CDMET with simpler bath states. And the result is as accurate as the original one. As a demonstration, we… read more here.
Keywords: matrix embedding; embedding theory; optimized cluster; cluster density ... See more keywords
Site-occupation Green's function embedding theory: A density functional approach to dynamical impurity solvers
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.195104
Abstract: A reformulation of site-occupation embedding theory (SOET) in terms of Green's functions is presented. Referred to as site-occupation--Green's function embedding theory (SOGET), this novel extension of density-functional theory for model Hamiltonians shares many features with… read more here.
Keywords: site occupation; density functional; embedding theory;
Householder-transformed density matrix functional embedding theory
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review B"
DOI: 10.1103/physrevb.104.035121
Abstract: Quantum embedding based on the (one-electron reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the… read more here.
Keywords: householder transformed; density matrix; density; embedding theory ... See more keywords
Algebra of implicitly defined constraints for gravity as the general form of embedding theory
Sign Up to like & getrecommendations! Published in 2017 at "Gravitation and Cosmology"
DOI: 10.1134/s0202289317010145
Abstract: We consider the embedding theory, the approach to gravity proposed by Regge and Teitelboim, in which 4D space-time is treated as a surface in high-dimensional flat ambient space. In its general form, which does not… read more here.
Keywords: embedding theory; algebra implicitly; general form; defined constraints ... See more keywords