Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Fabian M. Faulstich"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:851-864
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a3e860f84ed803023a237e88056a17e
https://doi.org/10.1021/acs.jctc.1c01061
https://doi.org/10.1021/acs.jctc.1c01061
Autor:
Jarrod R McClean, Fabian M Faulstich, Qinyi Zhu, Bryan O’Gorman, Yiheng Qiu, Steven R White, Ryan Babbush, Lin Lin
Publikováno v:
New Journal of Physics, Vol 22, Iss 9, p 093015 (2020)
All-electron electronic structure methods based on the linear combination of atomic orbitals method with Gaussian basis set discretization offer a well established, compact representation that forms much of the foundation of modern correlated quantum
Externí odkaz:
https://doaj.org/article/e974328c31884cd190dfd9e558d80c86
Publikováno v:
Journal of chemical theory and computation. 18(2)
Density matrix embedding theory (DMET) formally requires the matching of density matrix blocks obtained from high-level and low-level theories, but this is sometimes not achievable in practical calculations. In such a case, the global band gap of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::ece7034551106a8b2998775ec0e203b2
https://pubmed.ncbi.nlm.nih.gov/35084855
https://pubmed.ncbi.nlm.nih.gov/35084855
Autor:
Fabian M. Faulstich, Andre Laestadius
Publikováno v:
The Journal of Chemical Physics
We investigate and prove Lieb-Oxford bounds in one dimension by studying convex potentials that approximate the ill-defined Coulomb potential. A Lieb-Oxford inequality establishes a bound of the indirect interaction energy for electrons in terms of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a169c9e464ebe490541daeec1c15d80b
Publikováno v:
Journal of Modern Optics. 65:1323-1331
We derive in the Heisenberg picture a widely used phenomenological coupling element to treat feedback effects in quantum optical platforms. Our derivation is based on a microscopic Hamiltonian, which describes the mirror-emitter dynamics based on a d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74c23c1cb296b503b4d8a66cf076a6ca
https://doi.org/10.1080/09500340.2017.1363919
https://doi.org/10.1080/09500340.2017.1363919
Autor:
Bryan O'Gorman, Yiheng Qiu, Jarrod R. McClean, Fabian M. Faulstich, Lin Lin, Qinyi Zhu, Ryan Babbush, Steven R. White
Publikováno v:
New Journal of Physics, vol 22, iss 9
All-electron electronic structure methods based on the linear combination of atomic orbitals method with Gaussian basis set discretization offer a well established, compact representation that forms much of the foundation of modern correlated quantum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9aaf9baa4e8a826091d6e89da53f4d1
Autor:
Fabian M. Faulstich, Andre Laestadius
Publikováno v:
Molecular Physics
The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in the past de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fd3a550827c3cac4cffa127279fb4c0
http://hdl.handle.net/10852/75938
http://hdl.handle.net/10852/75938
Publikováno v:
SIAM Journal on Numerical Analysis
n quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schrödinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored coupled-clust
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ade59c3ce4ea3f9d90a0f8f41151eefb
Autor:
Libor Veis, Mihály Máté, M. A. Csirik, Simen Kvaal, Reinhold Schneider, Jiří Pittner, Jiří Brabec, Andrej Antalík, Fabian M. Faulstich, Andre Laestadius, Örs Legeza
Publikováno v:
Journal of Chemical Theory and Computation
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate formal properties of the used method, such as energy size consistency and the equivalence of linked
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aafe110ade5ffd3be03c3e31aee32853