Zobrazeno 1 - 10
of 27
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
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.
Autor:
Giovanni Li Manni, Ignacio Fernández 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, Nicolas 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
In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package and/or via in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::018d53b764702e723b0d0e18b3bf0053
https://doi.org/10.26434/chemrxiv-2023-b7f0j-v2
https://doi.org/10.26434/chemrxiv-2023-b7f0j-v2
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)...
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
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
Publikováno v:
Small. 18:2104975
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
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