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Igor Di Marco

Bio: Igor Di Marco is an academic researcher from Pohang University of Science and Technology. The author has contributed to research in topics: Density functional theory & Electronic structure. The author has an hindex of 15, co-authored 43 publications receiving 1369 citations. Previous affiliations of Igor Di Marco include Asia Pacific Center for Theoretical Physics & Uppsala University.

Papers
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Journal ArticleDOI
Kurt Lejaeghere1, Gustav Bihlmayer2, Torbjörn Björkman3, Torbjörn Björkman4, Peter Blaha5, Stefan Blügel2, Volker Blum6, Damien Caliste7, Ivano E. Castelli8, Stewart J. Clark9, Andrea Dal Corso10, Stefano de Gironcoli10, Thierry Deutsch7, J. K. Dewhurst11, Igor Di Marco12, Claudia Draxl13, Claudia Draxl14, Marcin Dulak15, Olle Eriksson12, José A. Flores-Livas11, Kevin F. Garrity16, Luigi Genovese7, Paolo Giannozzi17, Matteo Giantomassi18, Stefan Goedecker19, Xavier Gonze18, Oscar Grånäs12, Oscar Grånäs20, E. K. U. Gross11, Andris Gulans14, Andris Gulans13, Francois Gygi21, D. R. Hamann22, P. J. Hasnip23, Natalie Holzwarth24, Diana Iusan12, Dominik B. Jochym25, F. Jollet, Daniel M. Jones26, Georg Kresse27, Klaus Koepernik28, Klaus Koepernik29, Emine Kucukbenli10, Emine Kucukbenli8, Yaroslav Kvashnin12, Inka L. M. Locht12, Inka L. M. Locht30, Sven Lubeck13, Martijn Marsman27, Nicola Marzari8, Ulrike Nitzsche29, Lars Nordström12, Taisuke Ozaki31, Lorenzo Paulatto32, Chris J. Pickard33, Ward Poelmans1, Matt Probert23, Keith Refson25, Keith Refson34, Manuel Richter28, Manuel Richter29, Gian-Marco Rignanese18, Santanu Saha19, Matthias Scheffler14, Matthias Scheffler35, Martin Schlipf21, Karlheinz Schwarz5, Sangeeta Sharma11, Francesca Tavazza16, Patrik Thunström5, Alexandre Tkatchenko14, Alexandre Tkatchenko36, Marc Torrent, David Vanderbilt22, Michiel van Setten18, Veronique Van Speybroeck1, John M. Wills37, Jonathan R. Yates26, Guo-Xu Zhang38, Stefaan Cottenier1 
25 Mar 2016-Science
TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.
Abstract: The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

1,141 citations

Journal ArticleDOI
TL;DR: In this paper, the structural phase transition and the mechanical and thermodynamic properties of UO${}_{2}$ by means of the local density approximation (LDA)+$U$ approach were analyzed.
Abstract: We present a study of the structural phase transition and the mechanical and thermodynamic properties of UO${}_{2}$ by means of the local density approximation (LDA)+$U$ approach. A phase transition pressure of 40 GPa is obtained from theory at 0 K, and agrees well with the experimental value of 42 GPa. The pressure-induced enhancements of elastic constants, elastic moduli, elastic wave velocities, and Debye temperature of the ground-state fluorite phase are predicted. The phonon spectra of both the ground state fluorite structure and high-pressure cotunnite structure calculated by the supercell approach show that the cotunnite structure is dynamically unstable under ambient pressure. Based on the imaginary mode along the $\ensuremath{\Gamma}$$\ensuremath{-}$$X$ direction and soft phonon mode along the $\ensuremath{\Gamma}$$\ensuremath{-}$$Z$ direction, a transition path from cotunnite to fluorite has been identified. We calculate the lattice vibrational energy in the quasiharmonic approximation using both first-principles phonon density of state and the Debye model. The calculated temperature dependence of lattice parameter, entropy, and specific heat agrees well with experimental observations in the low temperature domain. The difference of the Gibbs free energy between the two phases of UO${}_{2}$ has predicted a boundary in the pressure-temperature phase diagram. The solid-liquid boundary is approximated by an empirical equation using our calculated elastic constants.

74 citations

Journal ArticleDOI
TL;DR: The existence of BiXenes, a new family of 2D monolayers, is hereby predicted in this article, which can be formed from the 4d/5d binary carbides.
Abstract: The existence of BiXenes, a new family of 2D monolayers, is hereby predicted. Theoretically, BiXenes have 1H symmetry (P6[combining macron]m2) and can be formed from the 4d/5d binary carbides. As the name suggests, they are close relatives of MXenes, which instead have 1T symmetry (P3[combining macron]m1). The newly found BiXenes, as well as some new MXenes, are shown to have formation energies close to that of germanene, which suggests that these materials should be possible to be synthesised. Among them, we illustrate that 1H-Tc2C and 1T-Mo2C are dynamically stable at 0 K, while 1H-Mo2C, 1T-Tc2C, 1H-Os2C, and 1T-Rh2C are likely to be stabilised via strain or temperature. In addition, the nature of the chemical bonding is analysed, emphasizing that the covalency between the transition metal ions and carbon is much stronger in BiXenes than in MXenes. The emergence of BiXenes can not only open up a new era of conducting 2D monolayers, but also provide good candidates for carrier materials aimed at energy storage and spintronic devices that have already been unveiled in MXenes.

53 citations

Journal ArticleDOI
TL;DR: This work presents a study of the entanglement in the electronic structure of the late transition metal monoxides--MnO, FeO, CoO, and NiO--obtained by means of density-functional theory in the local density approximation combined with dynamical mean-field theory.
Abstract: We present a study of the entanglement in the electronic structure of the late transition metal monoxides-MnO, FeO, CoO, and NiO-obtained by means of density-functional theory in the local density ...

47 citations

Journal ArticleDOI
TL;DR: A deeper analysis by comparing 3d metals in the bcc and fcc structures finds that there is no coupling between the Eg orbitals of one atom and T2g orbital of its NNs, for both cubic phases, and demonstrates that these couplings are forbidden by symmetry.
Abstract: The Bethe-Slater (BS) curve describes the relation between the exchange coupling and interatomic distance. Based on a simple argument of orbital overlaps, it successfully predicts the transition from antiferromagnetism to ferromagnetism, when traversing the 3d series. In a previous article [Phys. Rev. Lett. 116, 217202 (2016)] we reported that the dominant nearestneighbour (NN) interaction for 3d metals in the bcc structure indeed follows the BS curve, but the trends through the series showed a richer underlying physics than was initially assumed. The orbital decomposition of the inter-site exchange couplings revealed that various orbitals contribute to the exchange interactions in a highly non-trivial and sometimes competitive way. In this communication we perform a deeper analysis by comparing 3d metals in the bcc and fcc structures. We find that there is no coupling between the E g orbitals of one atom and T 2g orbitals of its NNs, for both cubic phases. We demonstrate that these couplings are forbidden by symmetry and formulate a general rule allowing to predict when a similar situation is going to happen. In γ-Fe, as in α-Fe, we find a strong competition in the symmetry-resolved orbital contributions and analyse the differences between the high-spin and low-spin solutions.

43 citations


Cited by
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28 Jul 2005
TL;DR: PfPMP1)与感染红细胞、树突状组胞以及胎盘的单个或多个受体作用,在黏附及免疫逃避中起关键的作�ly.
Abstract: 抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1(PfPMP1)与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用,在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员,通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

18,940 citations

Journal ArticleDOI
TL;DR: Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
Abstract: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software

3,638 citations

Journal ArticleDOI
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density functional theory, density functional perturbation theory, and many-body perturbations theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches.
Abstract: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

2,818 citations

Journal ArticleDOI
26 Jul 2018-Nature
TL;DR: A future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence is envisaged.
Abstract: Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence.

2,295 citations