Author
Maria Francesca Iozzi
Other affiliations: Information Technology University
Bio: Maria Francesca Iozzi is an academic researcher from University of Oslo. The author has contributed to research in topics: Fast multipole method & Random phase approximation. The author has an hindex of 9, co-authored 11 publications receiving 1268 citations. Previous affiliations of Maria Francesca Iozzi include Information Technology University.
Papers
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Vilnius University1, University of Ferrara2, Aarhus University3, University of Oslo4, Royal Institute of Technology5, Electromagnetic Geoservices6, University of Trieste7, Norwegian Computing Center8, University of Southern Denmark9, University of Santiago de Compostela10, Danske Bank11, Ruhr University Bochum12, Norwegian Meteorological Institute13, Norwegian Defence Research Establishment14, University of Auckland15, Norwegian University of Science and Technology16, Information Technology University17, Technical University of Ostrava18, Linköping University19, Karlsruhe Institute of Technology20, ETH Zurich21, Australian National University22, University of Modena and Reggio Emilia23, Cisco Systems, Inc.24, University of Buenos Aires25, University of Copenhagen26, University of Erlangen-Nuremberg27, Kazimierz Wielki University in Bydgoszcz28, National Scientific and Technical Research Council29, University of Valencia30, Paul Sabatier University31, University of Melbourne32, University of Nottingham33, University of Bristol34, CLC bio35, Princeton University36, La Trobe University37, Clemson University38
TL;DR: Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory.
Abstract: Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...
1,212 citations
TL;DR: The model of the interplay between force and reaction mechanism is in qualitative agreement with experimental observations and applies the COGEF (constrained geometry simulates external force) approach to characterize the mechanochemistry of the disulfide bond in three different chemical environments.
Abstract: The mechanochemistry of the disulfide bridge—that is, the influence of an externally applied force on the reactivity of the sulfur−sulfur bond—is investigated by unrestricted Kohn−Sham theory. Specifically, we apply the COGEF (constrained geometry simulates external force) approach to characterize the mechanochemistry of the disulfide bond in three different chemical environments: dimethyl disulfide, cystine, and a 102-atom model of the I27 domain in the titin protein. Furthermore, the mechanism of the thiol−disulfide reduction reaction under the effect of an external force is investigated by considering the COGEF potential for the adduct and transition-state clusters. With the unrestricted Becke−three-parameter−Lee−Yang−Parr (UB3LYP) exchange−correlation functional in the 6-311++G(3df,3pd) orbital basis, the rupture force of dimethyl disulfide is 3.8 nN at a disulfide bond elongation of 35 pm. The interaction with neighboring groups and the effect of conformational rigidity of the protein environment hav...
49 citations
TL;DR: In this paper, the performance of some commonly used quantum-chemical methods in accurately and reliably describing the influence of applying an external mechanical force has been investigated for a set of small molecules.
Abstract: The performance of some commonly used quantum-chemical methods in accurately and reliably describing the influence of applying an external mechanical force has been investigated for a set of small molecules. By applying coupled-cluster CCSD(T) theory in an extended basis set as benchmark, all methods tested provide a good qualitative description of the physical process, although the quantitative agreement varies considerably. Hartree–Fock (HF) theory overestimates both the values of the bond-breaking point and the rupture force, typically by 20–30%. The same applies to density-functional theory (DFT) based on the local density approximation (LDA). By introducing the generalized gradient approximation (GGA) in the form of the BLYP and PBE functionals, only a slight overestimation is observed. Moreover, these pure DFT methods perform better than the hybrid B3LYP and CAM-B3LYP methods. The excellent agreement observed between the CCSD(T) method and multiconfigurational methods for bond distances significantl...
47 citations
TL;DR: An implementation of analytic RPA molecular gradients is presented using the Lagrangian technique and illustrations indicate that RPA with Hartree-Fock reference orbitals delivers an accuracy similar to that of second-order Mo̸ller-Plesset perturbation theory.
Abstract: The relationship between the random-phase-approximation (RPA) correlation energy and the continuous algebraic Riccati equation is examined and the importance of a stabilizing solution is emphasized. The criterion to distinguish this from non-stabilizing solutions can be used to ensure that physical, smooth potential energy surfaces are obtained. An implementation of analytic RPA molecular gradients is presented using the Lagrangian technique. Illustrative calculations indicate that RPA with Hartree-Fock reference orbitals delivers an accuracy similar to that of second-order Moller–Plesset perturbation theory.
40 citations
Abstract: The Ag-based delafossite transparent conducting oxides (TCO) are potential p-type materials for transparent electronics. However, they have attracted less attention compared with the Cu-based delafossite systems due to their difficult synthetic chemistry and relatively low conductivity. We present here a complete comparison of structural and electronic properties of these two families based on the results obtained from the periodic density functional calculation. The equilibrium structural parameters are obtained with the Perdew Burke Ernzerhof (PBE) exchange correlation functional in the calculation, while the electronic structure is investigated by using the screened hybrid functionals proposed by Heyd, Scuseria and Ernzerhof (HSE06). The structural stabilities of these two families of compounds are similar, being completely determined by the B-site metal ions. The density of states plots show that the valence band is relatively broader for the Ag-compounds. The Ag-4d orbitals are narrow and much lower in energy than the O p states. Therefore holes created at the oxygen site are highly localized and consequently have low mobility. The computed band gaps values are found to be in excellent agreement with the corresponding experimentally observed band gap values from optical measurements. The effective mass analysis suggests that for the Cu-compounds the conductivity follows the following trend: Sc > Ga ≈ Y > Al > In, in excellent agreement with the experimental observations. However, the calculated effective masses of the carriers suggest that the conductivity of the Ag-based compounds follows the following trend: Sc > Y > Ga > In > Al.
30 citations
Cited by
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Vilnius University1, University of Ferrara2, Aarhus University3, University of Oslo4, Royal Institute of Technology5, Electromagnetic Geoservices6, University of Trieste7, Norwegian Computing Center8, University of Southern Denmark9, University of Santiago de Compostela10, Danske Bank11, Ruhr University Bochum12, Norwegian Meteorological Institute13, Norwegian Defence Research Establishment14, University of Auckland15, Norwegian University of Science and Technology16, Information Technology University17, Technical University of Ostrava18, Linköping University19, Karlsruhe Institute of Technology20, ETH Zurich21, Australian National University22, University of Modena and Reggio Emilia23, Cisco Systems, Inc.24, University of Buenos Aires25, University of Copenhagen26, University of Erlangen-Nuremberg27, Kazimierz Wielki University in Bydgoszcz28, National Scientific and Technical Research Council29, University of Valencia30, Paul Sabatier University31, University of Melbourne32, University of Nottingham33, University of Bristol34, CLC bio35, Princeton University36, La Trobe University37, Clemson University38
TL;DR: Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory.
Abstract: Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...
1,212 citations
TL;DR: Near-infrared-emissive polymer-carbon nanodots possess two-photon fluorescence; in vivo bioimaging and red-light-emitting diodes based on these PCNDs are demonstrated.
Abstract: Near-infrared-emissive polymer-carbon nanodots (PCNDs) are fabricated by a newly developed facile, high-output strategy. The PCNDs emit at a wavelength of 710 nm with a quantum yield of 26.28%, which is promising for deep biological imaging and luminescent devices. Moreover, the PCNDs possess two-photon fluorescence; in vivo bioimaging and red-light-emitting diodes based on these PCNDs are demonstrated.
620 citations
Uppsala University1, Max Planck Society2, University of Ferrara3, University of Geneva4, State University of New York System5, University of Minnesota6, University of Rostock7, Katholieke Universiteit Leuven8, Stockholm University9, Lund University10, Harvard University11, Interdisciplinary Center for Scientific Computing12, ETH Zurich13, University of Alcalá14, University College London15, University of Valencia16, University of Vienna17, Imperial College London18, Massey University19, Heidelberg University20, University of Strasbourg21, Bowling Green State University22, University of Siena23, Loughborough University24, Hebrew University of Jerusalem25, National University of Singapore26
TL;DR: The OpenMolcas environment is described and features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties are described.
Abstract: 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 MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the Article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.
559 citations
TL;DR: Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Trygve Helgaker, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud.
Abstract: Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Trygve Helgaker,* Sonia Coriani, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway Dipartimento di Scienze Chimiche e Farmaceutiche, Universit a degli Studi di Trieste, Via Giorgieri 1, I-34127 Trieste, Italy Lundbeck Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway
550 citations
University of California, Irvine1, Technical University of Denmark2, Dassault Systèmes3, Ruhr University Bochum4, Karlsruhe Institute of Technology5, Technical University of Berlin6, Max Planck Society7, Forschungszentrum Jülich8, Case Western Reserve University9, University of North Carolina at Chapel Hill10, Aarhus University11, California State University, Long Beach12, Kaiserslautern University of Technology13, Tata Institute of Fundamental Research14
TL;DR: This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems.
Abstract: TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe-Salpeter methods, second-order Moller-Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE's functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE's current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE's development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.
489 citations