Zobrazeno 1 - 10
of 74
pro vyhledávání: '"Klaus Capelle"'
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
We generalize the linear discrete dimensional scaling approach for the repulsive Hubbard model to obtain a nonlinear scaling relation that yields accurate approximations to the ground-state energy in both two and three dimensions, as judged by compar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee545dac3d8deefafeb0d8bcd0e0ece9
https://pubmed.ncbi.nlm.nih.gov/31402793
https://pubmed.ncbi.nlm.nih.gov/31402793
Autor:
Vivaldo L. Campo, Klaus Capelle
Publikováno v:
Physics Reports. 528:91-159
Density-functional theory (DFT) and model Hamiltonians are conceptually distinct approaches to the many-particle problem, which can be developed and applied independently. In practice, however, there are multiple connections between the two. This rev
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7f32e30c3bc6e7416f86acdea06e006
https://doi.org/10.1016/j.physrep.2013.03.002
https://doi.org/10.1016/j.physrep.2013.03.002
Autor:
Daniel Vieira, Klaus Capelle
Publikováno v:
Journal of Chemical Theory and Computation. 6:3319-3329
A systematic investigation of two approximate self-interaction corrections (SICs), Perdew-Zunger SIC and Lundin-Eriksson SIC, and the local-density approximation (LDA) is performed for a model Hamiltonian whose exact many-body solution and exact LDA
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4d0c32ac54c279c1a174b0091135610
https://doi.org/10.1021/ct100352r
https://doi.org/10.1021/ct100352r
Autor:
Klaus Capelle, Juliana M. Morbec
Publikováno v:
Scopus-Elsevier
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the framework
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca16edea6bbe560985e9c6c0a2e160e7
https://doi.org/10.1142/s0217979209062712
https://doi.org/10.1142/s0217979209062712
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The Lieb-Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a nonempirical tightening of that bound in both universal and electron number-dependent form. The test functional is PBE. Regarding both atomization e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71a04109041d326ce59e101db48aba35
https://doi.org/10.1021/ct8005634
https://doi.org/10.1021/ct8005634
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
instname
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn−Sham orbitals but also on their occupation numbers in the ground-state Slat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcc0afec6f81c38887bd49d6924d021c
https://pubmed.ncbi.nlm.nih.gov/26609573
https://pubmed.ncbi.nlm.nih.gov/26609573
Autor:
Klaus Capelle, Valter L. Líbero
Publikováno v:
International Journal of Quantum Chemistry. 105:679-686
Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we first briefl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ed2655c4030839ce8ffa0dad9c61008
https://doi.org/10.1002/qua.20740
https://doi.org/10.1002/qua.20740
Autor:
B. L. Gyorffy, Klaus Capelle
Publikováno v:
Europhysics Letters (EPL). 61:354-360
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of iron and o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47bb470e3b77953f5641941e6c351e21
https://doi.org/10.1209/epl/i2003-00181-4
https://doi.org/10.1209/epl/i2003-00181-4
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
We study the Mott insulating phase of the one-dimensional Hubbard model using a local-density approximation (LDA) that is based on the Bethe Ansatz (BA). Unlike conventional functionals, the BA-LDA has an explicit derivative discontinuity. We demonst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::103b9d5e0c18b569b624ec153f5b7aae
https://doi.org/10.1209/epl/i2002-00261-y
https://doi.org/10.1209/epl/i2002-00261-y
Autor:
Klaus Capelle
Publikováno v:
Physical Review A. 60:R733-R736
It is shown how to calculate the total energy, the single-particle energies, and the current density of an interacting current-carrying many-body system, from solutions of the Kohn-Sham equation of conventional density-functional theory. On the conce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0051cb1899e46e0856f18f990590df54
https://doi.org/10.1103/physreva.60.r733
https://doi.org/10.1103/physreva.60.r733