Search Results - "Hoyer, Chad E"

Analytic Gradients for Complete Active Space Pair-Density Functional Theory by Sand, Andrew M, Hoyer, Chad E, Sharkas, Kamal, Kidder, Katherine M, Lindh, Roland, Truhlar, Donald G, Gagliardi, Laura

“…Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state…”
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Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group by Hoyer, Chad E., Hu, Hang, Lu, Lixin, Knecht, Stefan, Li, Xiaosong

“…In this work we develop a variational relativistic density matrix renormalization group (DMRG) approach within the exact-two-component (X2C) framework…”
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Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems by Gagliardi, Laura, Truhlar, Donald G, Li Manni, Giovanni, Carlson, Rebecca K, Hoyer, Chad E, Bao, Junwei Lucas

“…The electronic energy of a system provides the Born–Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra,…”
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Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation by Hoyer, Chad E, Ghosh, Soumen, Truhlar, Donald G, Gagliardi, Laura

“…A correct description of electronically excited states is critical to the interpretation of visible–ultraviolet spectra, photochemical reactions, and…”
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Iron-Content-Dependent, Quasi-Static Dielectric Resonances and Oxidative Transitions in Bornite and Chalcopyrite Copper Iron Sulfide Nanocrystals by Lee, Soohyung, Ghosh, Sandeep, Hoyer, Chad E, Liu, Hongbin, Li, Xiaosong, Holmberg, Vincent C

“…Manipulation of material composition can often induce unprecedented optoelectronic changes in semiconductor nanocrystals (NCs). Here, we demonstrate that…”
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State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements by Hoyer, Chad E., Liao, Can, Shumilov, Kirill D., Zhang, Tianyuan, Li, Xiaosong

“…We present several schemes based on the spin-separation of the Dirac–Coulomb–Breit Hamiltonian for the perturbative treatment of relativistic four-component…”
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Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF by Liao, Can, Hoyer, Chad E., Banerjee Ghosh, Rahoul, Jenkins, Andrew J., Knecht, Stefan, Frisch, Michael J., Li, Xiaosong

“…The modeling of spin–orbit coupling (SOC) remains a challenge in computational chemistry due to the high computational cost. With the rising popularity of…”
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Phase‐Controlled Synthesis and Quasi‐Static Dielectric Resonances in Silver Iron Sulfide (AgFeS2) Nanocrystals by Lee, Soohyung, Hoyer, Chad E., Liao, Can, Li, Xiaosong, Holmberg, Vincent C.

“…Ternary metal‐chalcogenide semiconductor nanocrystals are an attractive class of materials due to their tunable optoelectronic properties that result from a…”
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The Chronus Quantum software package by Williams‐Young, David B., Petrone, Alessio, Sun, Shichao, Stetina, Torin F., Lestrange, Patrick, Hoyer, Chad E., Nascimento, Daniel R., Koulias, Lauren, Wildman, Andrew, Kasper, Joseph, Goings, Joshua J., Ding, Feizhi, DePrince, A. Eugene, Valeev, Edward F., Li, Xiaosong

“…The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution…”
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Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions by Hoyer, Chad E, Gagliardi, Laura, Truhlar, Donald G

“…Time-dependent Kohn–Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy…”
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Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer by Ghosh, Soumen, Sonnenberger, Andrew L, Hoyer, Chad E, Truhlar, Donald G, Gagliardi, Laura

“…The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and…”
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A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds by Hicks, Jamie, Hoyer, Chad E, Moubaraki, Boujemaa, Li Manni, Giovanni, Carter, Emma, Murphy, Damien M, Murray, Keith S, Gagliardi, Laura, Jones, Cameron

“…This study details the synthesis and characterization of an unprecedented two-coordinate, high-spin manganese(0) complex that incorporates an unsupported Mn–Mg…”
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Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole by Li, Shaohong L, Xu, Xuefei, Hoyer, Chad E, Truhlar, Donald G

“…Diabatization of potential energy surfaces is a technique that enables convenient molecular dynamics simulations of electronically nonadiabatic processes, but…”
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Correction to “Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions” by Hoyer, Chad E, Gagliardi, Laura, Truhlar, Donald G

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Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer by Ghosh, Soumen, Sonnenberger, Andrew L, Hoyer, Chad E, Truhlar, Donald G, Gagliardi, Laura

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A Primer in Monte Carlo Integration Using Mathcad by Hoyer, Chad E, Kegerreis, Jeb S

“…The essentials of Monte Carlo integration are presented for use in an upper-level physical chemistry setting. A Mathcad document that aids in the dissemination…”
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OpenMolcas: From Source Code to Insight by Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

“…In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already…”
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table by Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickaël G., De Vico, Luca, Fdez. Galván, Ignacio, Ferré, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E., Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Åke, Müller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Martí, Javier, Stenrup, Michael, Truhlar, Donald G., Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P., Weingart, Oliver, Zapata, Felipe, Lindh, Roland

“…In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version…”
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry by Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Olivucci, Massimo, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland

“…The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible…”
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Crystal structure, electronic structure, and optical properties of Cu4ZnGe2S7 and Cu4CdGe2S7: Polar diamond-like semiconductors exhibiting second harmonic generation by Kelly, Jordan C., Hoyer, Chad E., Shin, Seung Han, Cho, Jeong Bin, Stoyko, Stanislav S., Bonnoni, Allyson, Craig, Andrew J., Rosello, Kate E., O’Hara, Evan T., Jang, Joon I., Aitken, Jennifer A.

“…The novel I4-II-IV2-VI7 quaternary diamond-like semiconductors (DLSs), Cu4ZnGe2S7 and Cu4CdGe2S7, were prepared from the constituent elemental powders at…”
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