Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Chad E. Hoyer"'
Publikováno v:
The Journal of Physical Chemistry A. 126:5011-5020
In this work we develop a variational relativistic density matrix renormalization group (DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using spinor orbitals optimized with the two-component relativistic complete active spa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50eb22f8a0101a8036b414c410a0c74c
https://doi.org/10.1021/acs.jpca.2c02150
https://doi.org/10.1021/acs.jpca.2c02150
Autor:
Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5c743fdd0f7bf1fbaab9b764bafcf81
https://doi.org/10.1021/acs.jctc.3c00182
https://doi.org/10.1021/acs.jctc.3c00182
Publikováno v:
Chemistry of Materials. 33:1821-1831
Manipulation of material composition can often induce unprecedented optoelectronic changes in semiconductor nanocrystals (NCs). Here, we demonstrate that bornite-phase copper iron sulfide (Cu5FeS4)...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::120bd42b08f3f11648fae98a893acf2d
https://doi.org/10.1021/acs.chemmater.0c04798
https://doi.org/10.1021/acs.chemmater.0c04798
Autor:
Chad E. Hoyer, Lixin Lu, Hang Hu, Kirill D. Shumilov, Shichao Sun, Stefan Knecht, Xiaosong Li
Publikováno v:
The Journal of Chemical Physics. 158:044101
The fully correlated frequency-independent Dirac–Coulomb–Breit Hamiltonian provides the most accurate description of electron–electron interaction before going to a genuine relativistic quantum electrodynamics theory of many-electron systems. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7e5732bcd70ddbfcc3123b1dcfa0311
https://doi.org/10.1063/5.0133741
https://doi.org/10.1063/5.0133741
Publikováno v:
Small (Weinheim an der Bergstrasse, Germany). 18(9)
Ternary metal-chalcogenide semiconductor nanocrystals are an attractive class of materials due to their tunable optoelectronic properties that result from a wide range of compositional flexibility and structural diversity. Here, the phase-controlled
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::28e10799a93c3f0e449a629a0df8edb7
https://pubmed.ncbi.nlm.nih.gov/34923741
https://pubmed.ncbi.nlm.nih.gov/34923741
Autor:
Chad E. Hoyer, Edward F. Valeev, Torin F. Stetina, Andrew Wildman, Joseph M. Kasper, Xiaosong Li, Feizhi Ding, A. Eugene DePrince, Alessio Petrone, Patrick J. Lestrange, David B. Williams-Young, Shichao Sun, Daniel R. Nascimento, Lauren N. Koulias, Joshua J. Goings
Publikováno v:
WIREs Computational Molecular Science. 10
Author(s): Williams-Young, DB; Petrone, A; Sun, S; Stetina, TF; Lestrange, P; Hoyer, CE; Nascimento, DR; Koulias, L; Wildman, A; Kasper, J; Goings, JJ; Ding, F; DePrince, AE; Valeev, EF; Li, X | Abstract: The Chronus Quantum (ChronusQ) software packa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be597a634c9ab97d17f933d7e26ce5b2
https://doi.org/10.1002/wcms.1436
https://doi.org/10.1002/wcms.1436
Autor:
Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia Gonzalez, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Per-Olof Widmark, Sebastian Wouters, J. Patrick Zobel, Roland Lindh
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOL
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24347b68e521c0ae5c787f7a1269ac30
https://doi.org/10.26434/chemrxiv.8234021.v1
https://doi.org/10.26434/chemrxiv.8234021.v1
Publikováno v:
The Journal of chemical physics. 150(17)
Spin-containing materials are important for spintronic applications. In this work, we present a computational framework to embed nonrelativistic, two-component calculations in a one-component environment. In this framework, both embedding scalar pote
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26076fda272e03c7da6aa5e4731a5ac5
https://pubmed.ncbi.nlm.nih.gov/31067887
https://pubmed.ncbi.nlm.nih.gov/31067887
Autor:
Per-Åke Malmqvist, Laura Gagliardi, Liviu F. Chibotaru, Nikolay A. Bogdanov, Rebecca K. Carlson, Valera Veryazov, Prachi Sharma, Sebastian Keller, Sebastian Wouters, Frédéric Gendron, Sebastian Mai, Alessio Valentini, Markus Reiher, Oskar Weser, Mihkel Ugandi, Stefanie A. Mewes, Erik Källman, Stefan Knecht, Sergey I. Bokarev, Liviu Ungur, Morgane Vacher, Angelo Giussani, Mickaël G. Delcey, Giovanni Li Manni, Kristine Pierloot, Joel Creutzberg, Nikesh S. Dattani, João Pedro Malhado, Goran Kovačević, Meiyuan Guo, Luis Manuel Frutos, Andrew M. Sand, J. Patrick Zobel, Alexander Zech, Tomasz Adam Wesolowski, Ignacio Fdez. Galván, Jie J. Bao, Massimo Olivucci, Jochen Autschbach, Marcus Johansson, Donald G. Truhlar, Leticia González, Per-Olof Widmark, Yingjin Ma, Igor Schapiro, Lasse Kragh Sørensen, Ali Alavi, Marcus Lundberg, Jesper Norell, Felix Plasser, Sijia S. Dong, Celestino Angeli, Christopher J. Stein, Quan Manh Phung, Gilbert Grell, Chad E. Hoyer, Markus Oppel, Leon Freitag, Francesco Aquilante, Philipp Marquetand, Andreas Dreuw, Steven Vancoillie, Roland Lindh
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOL
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::272555a0428c624d8f596a594e68e427
http://hdl.handle.net/11392/2415900
http://hdl.handle.net/11392/2415900
Autor:
Xiaosong Li, Chad E. Hoyer
Publikováno v:
The Journal of Chemical Physics. 153:094113
In this work, we present a relativistic quantum embedding formalism capable of variationally treating relativistic effects, including scalar-relativity and spin-orbit coupling. We extend density functional theory (DFT)-in-DFT projection-based quantum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eaa07440df0311326c34d50d5d8210fb
https://doi.org/10.1063/5.0012433
https://doi.org/10.1063/5.0012433