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Journal articles on the topic 'Electronic Structure Codes'

Author: Grafiati

Published: 7 September 2023

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1

Richter, Manuel, Seo-Jin Kim, Klaus Koepernik, Helge Rosner, and Arnulf Möbius. "Accuracy and Precision in Electronic Structure Computation: Wien2k and FPLO." Computation 10, no. 2 (February 11, 2022): 28. http://dx.doi.org/10.3390/computation10020028.

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Electronic structure calculations in the framework of density functional theory are based on complex numerical codes which are used in a multitude of applications. Frequently, existing experimental information is used as a gauge for the reliability of such codes. However, their results depend both on the chosen exchange-correlation energy functional and on the specific numerical implementation of the Kohn-Sham equations. The only way to disentangle these two items is a direct comparison of two or more electronic structure codes. Here, we address the achievable numerical accuracy and numerical precision in the total energy computation of the two all-electron density-functional codes Wien2k and FPLO. Both codes are based on almost independent numerical implementations and largely differ in the representation of the Bloch wave function. Thus, it is a highly encouraging result that the total energy data obtained with both codes agree within less than 10−6. We here relate the term numerical accuracy to the value of the total energy E, while the term numerical precision is related to the numerical noise of E as observed in total energy derivatives. We find that Wien2k achieves a slightly higher accuracy than FPLO at the price of a larger numerical effort. Further, we demonstrate that the FPLO code shows somewhat higher precision, i.e., less numerical noise in E than Wien2k, which is useful for the evaluation of physical properties based on derivatives of E.

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2

Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. "Roadmap on electronic structure codes in the exascale era." Modelling and Simulation in Materials Science and Engineering 31, no. 6 (August 7, 2023): 063301. http://dx.doi.org/10.1088/1361-651x/acdf06.

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Abstract Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry, and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.

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3

Khandani, A. K. "Group structure of turbo-codes." Electronics Letters 34, no. 2 (1998): 168. http://dx.doi.org/10.1049/el:19980020.

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4

Jay, Laurent O., Hanchul Kim, Yousef Saad, and James R. Chelikowsky. "Electronic structure calculations for plane-wave codes without diagonalization." Computer Physics Communications 118, no. 1 (April 1999): 21–30. http://dx.doi.org/10.1016/s0010-4655(98)00192-1.

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5

Hatada, Keisuke, Fukiko Ota, Naoki Komiya, and Junqing Xu. "FPMS code with an interface to electronic structure codes." Acta Crystallographica Section A Foundations and Advances 73, a2 (December 1, 2017): C616. http://dx.doi.org/10.1107/s2053273317089574.

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6

Al-Moliki, Yahya Mohammed Hameed, Kamarul Ariffin Bin Noordin, MHD Nour Hindia, and Mohd Fadzli Bin Mohd Salleh. "Concatenated RS-Convolutional Codes for Cooperative Wireless Communication." Open Electrical & Electronic Engineering Journal 7, no. 1 (February 22, 2013): 9–20. http://dx.doi.org/10.2174/1874129001307010009.

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In the last few years, several works have investigated the performance of cooperative wireless systems with various types of channel codes such as Low Density Parity Check (LDPC), Turbo, CRC, convolutional and recently Reed Solomon (RS) codes. These cooperative schemes give power to single antenna mobiles to originate virtual multiple antennas transmitter, MIMO system, by sharing their antennas so that diversity gain is achieved. The most common cooperative schemes are decode and forward (DF) and coded cooperation (CC). Concatenated Reed Solomon and convolutional codes have been used by several wireless communication standards like digital video broadcasting (DVB) standards and IEEE 802.16e WiMAX standard. In this paper, we develop two different coded cooperation schemes and apply them to the mandatory structure of physical layer specifications of IEEE 802.16e WiMAX. The results attained for both coded cooperation schemes present magnificent diversity gains over non-cooperative scheme.

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7

Aygolu, U. "Multilevel ternary line codes with trellis structure." IEE Proceedings - Communications 141, no. 1 (1994): 7. http://dx.doi.org/10.1049/ip-com:19949842.

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8

Honary, B., G. S. Markarian, and P. G. Farrell. "Generalised array codes and their trellis structure." Electronics Letters 29, no. 6 (1993): 541. http://dx.doi.org/10.1049/el:19930361.

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9

Stishenko, Pavel V., Thomas W. Keal, Scott M. Woodley, Volker Blum, Benjamin Hourahine, Reinhard J. Maurer, and Andrew J. Logsdail. "Atomic Simulation Interface (ASI): application programming interface for electronic structure codes." Journal of Open Source Software 8, no. 85 (May 17, 2023): 5186. http://dx.doi.org/10.21105/joss.05186.

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10

Palmer, Liam C., Yuri S. Velichko, Monica Olvera de la Cruz, and Samuel I. Stupp. "Supramolecular self-assembly codes for functional structures." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 365, no. 1855 (April 11, 2007): 1417–33. http://dx.doi.org/10.1098/rsta.2007.2024.

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Small-molecule self-assembly has proven to be a rich field for the controlled synthesis of supramolecular objects with the size scale of polymers and interesting properties. Using several recent examples from our laboratory, we discuss the development of chemical structure codes for supramolecular self-assembly objects with defined shapes. The resulting materials formed by these objects are promising for electronic functions and biological functions for regenerative medicine.

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11

Baldi, Marco, Giovanni Cancellieri, Franco Chiaraluce, and Amedeo De Amicis De Amicis. "Regular and Irregular Multiple Serially- Concatenated Multiple-Parity-Check Codes for Wireless Applications." Journal of Communications Software and Systems 5, no. 4 (December 20, 2009): 140. http://dx.doi.org/10.24138/jcomss.v5i4.200.

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Multiple Serially-Concatenated Multiple-Parity-Check (M-SC-MPC) codes are a class of structured Low-Density Parity-Check (LDPC) codes, characterized by very simple encoding, that we have recently introduced. This paper evidences how the design of M-SC-MPC codes can be optimized for their usage in wireless applications. For such purpose, we consider some Quasi-Cyclic LDPC codes included in the mobile WiMax standard, and compare their performance with that of M-SCMPC codes having the same parameters. We also present a simple modification of the inner structure of M-SC-MPC codes that can help to improve their error correction performance by introducing irregularity in the parity-check matrix and increasing the length of local cycles in the associated Tanner graph. Our results show that regular and irregular M-SC-MPC codes, so obtained, can achieve very good performance and compare favorably with standard codes.

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12

Yuan, Gary, and François Gygi. "ESTEST: a framework for the validation and verification of electronic structure codes." Computational Science & Discovery 3, no. 1 (December 8, 2010): 015004. http://dx.doi.org/10.1088/1749-4699/3/1/015004.

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13

Bardelli, Chiara, Alessandro Rondinelli, Ruggero Vecchio, and Silvia Figini. "Automatic Electronic Invoice Classification Using Machine Learning Models." Machine Learning and Knowledge Extraction 2, no. 4 (November 30, 2020): 617–29. http://dx.doi.org/10.3390/make2040033.

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Electronic invoicing has been mandatory for Italian companies since January 2019. All the invoices are structured in a predefined xml template which facilitates the extraction of the information. The main aim of this paper is to exploit the information contained in electronic invoices to build an intelligent system which can simplify accountants’ work. More precisely, this contribution shows how it is possible to automate part of the accounting process: all the invoices of a company are classified into specific codes which represent the economic nature of the financial transactions. To accomplish this classification task, a multiclass classification algorithm is proposed to predict two different target variables, the account and the VAT codes, which are part of the general ledger entry. To apply this model to real datasets, a multi-step procedure is proposed: first, a matching algorithm is used for the reconstruction of the training set, then input data are elaborated and prepared for the training phase, and finally a classification algorithm is trained. Different classification algorithms are compared in terms of prediction accuracy, including ensemble models and neural networks. The models under comparison show optimal results in the prediction of the target variables, meaning that machine learning classifiers succeed in translating the complex rules of the accounting process into an automated model. A final study suggests that best performances can be achieved considering the hierarchical structure of the account codes, splitting the classification task into smaller sub-problems.

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14

Lodge, John H., Richard J. Young, and Paul S. Guinand. "Separable concatenated convolutional codes: The structure and properties of a class of codes for iterative decoding." European Transactions on Telecommunications 6, no. 5 (September 1995): 535–42. http://dx.doi.org/10.1002/ett.4460060509.

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15

Huang, Jie, Shengli Zhou, and Peter Willett. "Structure, property, and design of nonbinary regular cycle codes." IEEE Transactions on Communications 58, no. 4 (April 2010): 1060–71. http://dx.doi.org/10.1109/tcomm.2010.04.080558.

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16

Andi, Alia A., and Orhan Gazi. "Fast decoding of polar codes using tree structure." IET Communications 13, no. 14 (August 27, 2019): 2063–68. http://dx.doi.org/10.1049/iet-com.2018.5019.

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17

Vasiliev, Alexander, Leonid Matveev, Alexander Mikhaylov, Artem Mitrofanov, Yuri Obukhov, Nikita Orekhov, Alexander Osadchy, and Vladimir Stegailov. "Theoretical Study of Electronic Structure of Charged Fullerenes." Journal of Nanomaterials 2021 (May 1, 2021): 1–10. http://dx.doi.org/10.1155/2021/6656716.

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The properties of excited short-living electron quantum levels of positively charged C 60 + Z fullerenes are numerically investigated with the help of the density functional theory (DFT) packages Quantum Espresso, ORCA, and VASP. Earlier, the existence of the volume-localized electron states for neutral and charged fullerenes was demonstrated analytically by making use of the model potential approach based on the unique quasispherical geometrical shape of C60. Here, we revisit this issue by verifying numerically the existence of volume-localized states and by calculating physical parameters of all electronic states with a special focus on highly charged fullerene ions. The ionization potentials of C 60 + Z are calculated and compared with available experimental data. The photoionization cross-sections for neutral fullerene using wave functions are obtained by making use of DFT codes. We demonstrate that lifetimes of excited states vary in the range 10 − 11 ÷ 10 − 4 s, and for the volume-localized levels, lifetimes are longer than those for the surface-localized states.

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18

Xu, Junqing, Calogero R. Natoli, Peter Krüger, Kuniko Hayakawa, Didier Sébilleau, Li Song, and Keisuke Hatada. "ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes." Computer Physics Communications 203 (June 2016): 331–38. http://dx.doi.org/10.1016/j.cpc.2016.02.031.

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19

Chabbouh, S., and C. Lamy. "A structure for fast synchronizing variable-length codes." IEEE Communications Letters 6, no. 11 (November 2002): 500–502. http://dx.doi.org/10.1109/lcomm.2002.805547.

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20

Brannstrom, Fredrik, Alexandre Graell I Amat, and Lars K. Rasmussen. "A General Structure for Rate-Compatible Concatenated Codes." IEEE Communications Letters 11, no. 5 (May 2007): 437–39. http://dx.doi.org/10.1109/lcomm.2007.061748.

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21

Rehr, John, and Joshua Kas. "Progress and challenges in the theory and interpretation of x-ray spectra." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1516. http://dx.doi.org/10.1107/s2053273314084836.

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There has been dramatic progress in recent years both in calculations and the interpretation of various x-ray spectra, ranging from extended x-ray absorption fine structure (EXAFS) and diffraction-anomalous fine structure (DAFS) to near-edge structure (XANES) and inelastic x-ray scattering (IXS). Using synchrotron radiation x- ray sources, these spectroscopies have become powerful probes of complex materials ranging from catalysts and minerals to bio-structures and aqueous systems. Together with advances in analysis techniques, these methods permit an interpretation of spectra in terms of structural, electronic, magnetic and vibrational properties. We summarize these advances first with a heuristic description of the real-space approach used in the electronic structure and spectroscopy codes developed by our group [1]. Our approach is based on real-space multiple-scattering Green's function techniques, rather than wave-functions. This simplifies calculations of excited states and x-ray spectra, particularly the inclusion of key many-body effects and relativistic corrections. The approach is illustrated with applications to various x-ray spectra of complex materials. For example, DAFS takes advantage of the fine structure in the intensity of Bragg diffraction peaks near an absorption edge, and provides unique information that combines EXAFS and XRD experiment. We also discuss some recent theoretical developments leading to a new generation of codes including FEFF9 [2] and extensions for treating strongly correlated systems.

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22

Xu, H., and F. Takawira. "An improved new structure of single parity check product codes." SAIEE Africa Research Journal 97, no. 2 (June 2006): 132–35. http://dx.doi.org/10.23919/saiee.2006.9488000.

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23

Wang, Haiyan. "A new class of linear codes with two-level structure." Journal of Electronics (China) 17, no. 1 (January 2000): 90–93. http://dx.doi.org/10.1007/s11767-000-0027-7.

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24

Li, Li, Xiao Bing Wang, Guang De Tong, and Zi Chang Liang. "The Study on a New Method of the Electronic Large-Scale Symmetric Structure Simulation." Applied Mechanics and Materials 433-435 (October 2013): 1786–89. http://dx.doi.org/10.4028/www.scientific.net/amm.433-435.1786.

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The electromagnetic properties of the material have been paid much attention as time goes by. The electronic large-scale material simulation is always a big problem. Parallel processing simulation codes is a good choice and a new method is proposed to simulate only one quarter of the structure and finally a small structure patch antenna with wide material is introduced to validate the method.

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25

Durcek, Viktor, Michal Kuba, and Milan Dado. "Investigation of random-structure regular LDPC codes construction based on progressive edge-growth and algorithms for removal of short cycles." Eastern-European Journal of Enterprise Technologies 4, no. 9(112) (August 31, 2021): 46–53. http://dx.doi.org/10.15587/1729-4061.2021.225852.

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This paper investigates the construction of random-structure LDPC (low-density parity-check) codes using Progressive Edge-Growth (PEG) algorithm and two proposed algorithms for removing short cycles (CB1 and CB2 algorithm; CB stands for Cycle Break). Progressive Edge-Growth is an algorithm for computer-based design of random-structure LDPC codes, the role of which is to generate a Tanner graph (a bipartite graph, which represents a parity-check matrix of an error-correcting channel code) with as few short cycles as possible. Short cycles, especially the shortest ones with a length of 4 edges, in Tanner graphs of LDPC codes can degrade the performance of their decoding algorithm, because after certain number of decoding iterations, the information sent through its edges is no longer independent. The main contribution of this paper is the unique approach to the process of removing short cycles in the form of CB2 algorithm, which erases edges from the code's parity-check matrix without decreasing the minimum Hamming distance of the code. The two cycle-removing algorithms can be used to improve the error-correcting performance of PEG-generated (or any other) LDPC codes and achieved results are provided. All these algorithms were used to create a PEG LDPC code which rivals the best-known PEG-generated LDPC code with similar parameters provided by one of the founders of LDPC codes. The methods for generating the mentioned error-correcting codes are described along with simulations which compare the error-correcting performance of the original codes generated by the PEG algorithm, the PEG codes processed by either CB1 or CB2 algorithm and also external PEG code published by one of the founders of LDPC codes

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26

Corsetti, Fabiano. "Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA." PLoS ONE 9, no. 4 (April 18, 2014): e95390. http://dx.doi.org/10.1371/journal.pone.0095390.

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27

Hyo Yol Park, Kwang Soon Kim, Dong Ho Kim, and Keum Chan Whang. "Structured puncturing for rate-compatible B-LDPC codes with dual-diagonal parity structure." IEEE Transactions on Wireless Communications 7, no. 10 (October 2008): 3692–96. http://dx.doi.org/10.1109/t-wc.2008.070409.

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28

MARUHN, J. A., S. ATZENI, J. HONRUBIA, J. RAMIREZ, R. RAMIS, A. SHUTOV, and M. TEMPORAL. "Numerical codes development issues." Laser and Particle Beams 20, no. 3 (July 2002): 423–26. http://dx.doi.org/10.1017/s0263034602203110.

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An overview of the various design choices to be made for a two-dimensional numerical code to simulate heavy ion targets is given. We discuss such issues as the grid structure, rezoning techniques, and the inclusion of material properties to various degrees. This is followed by a brief discussion of the open codes being used in the European heavy ion fusion community with characteristic samples of their application.

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29

Dai, X., S. Cheung, and T. Yuk. "A fast-decodable code structure for linear dispersion codes." IEEE Transactions on Wireless Communications 8, no. 9 (September 2009): 4417–20. http://dx.doi.org/10.1109/twc.2009.080841.

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30

Hanif, Mohammad Abu, and Sina Vafi. "A Novel Scheme of Product Polar Codes with High Efficiency and Rate Compatibility." Wireless Communications and Mobile Computing 2020 (April 13, 2020): 1–13. http://dx.doi.org/10.1155/2020/7573147.

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This paper presents a new structure of product codes formed by combining two polar codes. The encoding performance of these codes is verified by implementing an exhaustive search algorithm, which determines their minimum weight specifications. Conducted analysis and simulations confirm that with the equal code length and rate, the newly proposed codes outperform the conventional polar codes in high energy per bit-to-noise ratios (Eb/N0≤5 dB). This is concluded from punctured and nonpunctured product codes.

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31

Takata, Toyoo, Toru Fujiwara, Tadao Kasami, Satoshi Ujita, and Shu Lin. "Linear structure and error performance analysis of block PSK modulation codes." Electronics and Communications in Japan (Part III: Fundamental Electronic Science) 73, no. 11 (1990): 78–88. http://dx.doi.org/10.1002/ecjc.4430731109.

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32

Abu Hanif, Mohammad. "A Modiﬁed Approach to Punctured Product Polar Codes." Journal of Telecommunications and Information Technology 3 (September 30, 2019): 63–69. http://dx.doi.org/10.26636/jtit.2019.132219.

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A high-performance polar code introduced as a product polar code can be constructed by concatenating two short length polar codes. The punctured structure of this code was achieved by puncturing one of its constituent codes. The constructed polar code provided better performance than a single polar code in the error ﬂoor region. However, its performance in the waterfall region was not as good as that of single polar codes. This paper proposes a new puncturing algorithm for product codes constructed by two identical polar codes. Puncturing is conducted on both constituent codes, to ensure that the new code outperforms the previously punctured product polar and single polar codes. This is evident in both waterfall and error ﬂoor regions.

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33

Rutter, M. J. "C2x: A tool for visualisation and input preparation for Castep and other electronic structure codes." Computer Physics Communications 225 (April 2018): 174–79. http://dx.doi.org/10.1016/j.cpc.2017.12.008.

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34

Pantha, N., B. Chauhan, P. Sharma, and N. P. Adhikari. "Tuning Structural and Electronic Properties of Phosphorene with Vacancies." Journal of Nepal Physical Society 6, no. 1 (August 2, 2020): 7–15. http://dx.doi.org/10.3126/jnphyssoc.v6i1.30428.

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Two dimensional materials show multiple applications including in semiconductor devices and gaseous storage. We have carried out First-Principles calculations to study the geometrical structures, stability and electronic/magnetic properties of pristine as well as double vacancy phospherene. Calculations are based on Density Functional Theory (DFT) taking an account of van der Waals (vdW) interaction in the DFT-D2 approach within Generalized Gradient Approximation (GGA). Modeling and simulation have been performed with Quantum ESPRESSO (QE) codes. The supercell of 4×4 structure, whose building block is an orthogonal unit cell with four phosphorous atoms, is used to model the samples. Based on the stability of defected single layer phosphorene, a couple of structures (DV(5|8|5)-1 and DV(5|8|5)-2) have been considered to calculate their formation energy, band structure and other properties. Formation energy values find the former structure (DV(5|8|5)-1) more favorable to create than the later one. A band gap of 0.86eV for pristine phospherene, an excellent agreement with the experiment, validates the results of present calculations. The phosphorene with double vacancy, however, shows significant changes in electronic bands with reference to the pristine one. The band gap for DV(5|8|5)-1 and DV(5|8|5)-2 systems are found to be 1.01eV and 0.1 eV respectively. No magnetic moment in both the pure and defected (double vacancy) phospherene monolayer approves that only the vacancies are not enough to induce magnetic properties in phosphorene.

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35

Ahmad Zaeni, Jenjen, Fandy Ali Muzhofi, Cecep Solehudin, Khoirul Anwar, and Nanang Ismail. "Deriving equivalent structure of elements for low density parity check codes construction." Indonesian Journal of Electrical Engineering and Computer Science 30, no. 1 (April 1, 2023): 144. http://dx.doi.org/10.11591/ijeecs.v30.i1.pp144-156.

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This paper proposes a method to derive equivalent coding structures of elements to construct low density parity check (LDPC) codes. We propose stairs LDPC (SLDPC) codes to demonstrate the effectiveness of the proposed method, which is expected to be beneficial for short block-length transmissions, but providing high coding rate. The equivalent coding structures are both for transmitter and receiver to: (i) reduce the encoding and decoding computational complexity, and (ii) search possibility of finding new coding scheme and observe their performances. We evaluate the validity of the method by confirming the equality in performances of the SLDPC codes in terms of bit-error-rate (BER) followed by investigation on their performance gaps to the Shannon limit via a series of computer simulations. The results show that the SLDPC codes have the same BER performance with that of the low density generator matrix (LDGM) codes confirming the validity of the proposed equivalent matrix derivation. This result indicates that different graphs can provide the same performances, because their equivalent matrices are the same. This result is expected to open new insight for the designing simple channel coding for short block-length LDPC codes having high coding rate for future less power consumption applications.

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36

Wan, Jian, Xin Yu, and Qiang Guo. "LPI Radar Waveform Recognition Based on CNN and TPOT." Symmetry 11, no. 5 (May 27, 2019): 725. http://dx.doi.org/10.3390/sym11050725.

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The electronic reconnaissance system is the operational guarantee and premise of electronic warfare. It is an important tool for intercepting radar signals and providing intelligence support for sensing the battlefield situation. In this paper, a radar waveform automatic identification system for detecting, tracking and locating low probability interception (LPI) radar is studied. The recognition system can recognize 12 different radar waveform: binary phase shift keying (Barker codes modulation), linear frequency modulation (LFM), Costas codes, polytime codes (T1, T2, T3, and T4), and polyphase codes (comprising Frank, P1, P2, P3 and P4). First, the system performs time–frequency transform on the LPI radar signal to obtain a two-dimensional time–frequency image. Then, the time–frequency image is preprocessed (binarization and size conversion). The preprocessed time–frequency image is then sent to the convolutional neural network (CNN) for training. After the training is completed, the features of the fully connected layer are extracted. Finally, the feature is sent to the tree structure-based machine learning process optimization (TPOT) classifier to realize offline training and online recognition. The experimental results show that the overall recognition rate of the system reaches 94.42% when the signal-to-noise ratio (SNR) is −4 dB.

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37

Amine Tehami, Mohammed, and Ali Djebbari. "Low Density Parity Check Codes Constructed from Hankel Matrices." Journal of Telecommunications and Information Technology 3 (September 28, 2018): 37–41. http://dx.doi.org/10.26636/jtit.2018.121717.

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In this paper, a new technique for constructing low density parity check codes based on the Hankel matrix and circulant permutation matrices is proposed. The new codes are exempt of any cycle of length 4. To ensure that parity check bits can be recursively calculated with linear computational complexity, a dual-diagonal structure is applied to the parity check matrices of those codes. The proposed codes provide a very low encoding complexity and reduce the stored memory of the matrix H in which this matrix can be easily implemented comparing to others codes used in channel coding. The new LDPC codes are compared, by simulation, with uncoded bi-phase shift keying (BPSK). The result shows that the proposed codes perform very well over additive white Gaussian noise (AWGN) channels.

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38

HSU, C. "A Butterfly Structure for Rate 2/n Convolutional Codes." IEICE Transactions on Fundamentals of Electronics, Communications and Computer Sciences E89-A, no. 2 (February 1, 2006): 630–32. http://dx.doi.org/10.1093/ietfec/e89-a.2.630.

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39

Beck, Sophie, Alexander Hampel, Olivier Parcollet, Claude Ederer, and Antoine Georges. "Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier 90 and TRIQS." Journal of Physics: Condensed Matter 34, no. 23 (April 5, 2022): 235601. http://dx.doi.org/10.1088/1361-648x/ac5d1c.

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Abstract We present a fully charge self-consistent implementation of dynamical mean field theory (DMFT) combined with density functional theory (DFT) for electronic structure calculations of materials with strong electronic correlations. The implementation uses the Quantum ESPRESSO package for the DFT calculations, the Wannier90 code for the up-/down-folding and the TRIQS software package for setting up and solving the DMFT equations. All components are available under open source licenses, are MPI-parallelized, fully integrated in the respective packages, and use an hdf5 archive interface to eliminate file parsing. We show benchmarks for three different systems that demonstrate excellent agreement with existing DFT + DMFT implementations in other ab initio electronic structure codes.

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40

Kumar, H., Udupi Sripati, K. Shetty, and B. Shankarananda. "Soft Decision Fano Decoding of Block Codes Over Discrete Memoryless Channel Using Tree Diagram." Journal of Electrical Engineering 63, no. 1 (January 1, 2012): 59–64. http://dx.doi.org/10.2478/v10187-012-0009-y.

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Soft Decision Fano Decoding of Block Codes Over Discrete Memoryless Channel Using Tree DiagramA novel low complexity soft decision technique which allows the decoding of block codes with tree structure is proposed. These codes are shown to have a convenient tree structure that allows Fano decoding techniques to be used to decode them. The Fano algorithm searches through the tree structure of the block code for a path which has the optimal value of the Fano metric function. When a new candidate codeword is found, an optimality check is performed on it by using the threshold. If checked successfully, the candidate codeword is the most likely codeword and the search stops. The basic idea of this approach is to achieve a good error performance progressively in a minimum number of steps. For each decoding step, the error performance is tightly bounded and the decoding is terminated at the stage where either optimum or near optimum error performance is achieved. As a result, more flexibility in the trade off between performance and decoding complexity is provided. Some examples of the tree construction and the soft decision Fano decoding procedure are discussed.

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Zhang, Peng, Shuo Yu, Changyin Liu, and Lanxiang Jiang. "Efficient encoding of QC‐LDPC codes with multiple‐diagonal parity‐check structure." Electronics Letters 50, no. 4 (February 2014): 320–21. http://dx.doi.org/10.1049/el.2013.2390.

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Yu, Kemeng. "Research on Seismic Design Method for Reinforced Concrete Frame Structure." Wireless Communications and Mobile Computing 2022 (May 11, 2022): 1–9. http://dx.doi.org/10.1155/2022/7851648.

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In this paper, the losses caused by earthquake and the damage brought to engineering structures are firstly introduced. Then, the types of seismic damage of such structures are introduced with reinforced concrete frame structure as an example. Next, the seismic design methods of structures in domestic and foreign codes are summarized, mainly including seismic measures and seismic structural measures, and the types and applications of seismic shock absorption technology are further introduced. Finally, the effectiveness of the seismic shock absorption technology is verified by using the passive control method as an example.

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Albaitai, Asmaa, and Saifaldeen M. Abdalhadi. "Modelling technique trend (interatomic potential) to study the mineral surfaces: Review." Samarra Journal of Pure and Applied Science 2, no. 3 (September 22, 2021): 62–73. http://dx.doi.org/10.54153/sjpas.2020.v2i3.99.

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Computational chemistry is another branch of chemistry that can be used to model the material which is based on the mathematical methods and combined that with the theories of the quantum mechanics. However, in this filed there are two different techniques or categories, classical interatomic potential and the electronic structure methodology. The aim of this paper is to describe how can modelling the structures and energetics of surface and interface processes of minerals surface, using the classical atomistic simulation methods. We will illustrate the types of potentials and some of Codes (Gulp and METADISE) which is needed to do these calculations to elucidate the structures and stabilities as well.

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Günther, Jakob M., Francesco Tacchino, James R. Wootton, Ivano Tavernelli, and Panagiotis Kl Barkoutsos. "Improving readout in quantum simulations with repetition codes." Quantum Science and Technology 7, no. 1 (November 29, 2021): 015009. http://dx.doi.org/10.1088/2058-9565/ac3386.

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Abstract Near term quantum computers suffer from the presence of different noise sources. In order to mitigate for this effect and acquire results with significantly better accuracy, there is the urge of designing efficient error correction or error mitigation schemes. The cost of such techniques is usually high in terms of resource requirements, either in hardware or at the algorithmic level. In this work, we follow a pragmatic approach and we use repetition codes as scalable schemes with the potential to provide more accurate solutions to problems of interest in quantum chemistry and physics. We investigate different repetition code layouts and we propose a circular repetition scheme with connectivity requirements that are native on IBM Quantum hardware. We showcase our approach in multiple IBM Quantum devices and validate our results using a simplified theoretical noise model. We highlight the effect of using the proposed scheme in an electronic structure variational quantum eigensolver calculation and in the simulation of time evolution for a quantum Ising model.

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Wang, C. H., W. T. Wang, and C. C. Chao. "A Unified Structure of Trellis-Based Soft-Output Decoding Algorithms for Turbo Codes." IEEE Transactions on Communications 52, no. 8 (August 2004): 1355–66. http://dx.doi.org/10.1109/tcomm.2004.833025.

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He, Xianmang, Yindong Chen, Zusheng Zhang, and Kunxiao Zhou. "New Construction for Constant Dimension Subspace Codes via a Composite Structure." IEEE Communications Letters 25, no. 5 (May 2021): 1422–26. http://dx.doi.org/10.1109/lcomm.2021.3052734.

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Wong, Stephanie Y. Y., Pierre-Nicholas Roy, and Alex Brown. "Ab initio electronic structure and direct dynamics simulations of CH3OCl." Canadian Journal of Chemistry 87, no. 7 (July 2009): 1022–29. http://dx.doi.org/10.1139/v09-073.

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The ground (X1A′) and two lowest lying excited singlet states (11A″ and 21A′) of methyl hypochlorite have been examined using ab initio electronic structure techniques to validate computationally efficient methods, upon which direct dynamics can be based, versus high-level ones, for which direct dynamics would be intractable. Ground-state equilibrium geometries and vibrational frequencies determined using density functional theory (DFT) with the 6-31G(d) basis set are tested against coupled-cluster theory (CCSD(T)) results from the literature. Vertical excitation energies and transition dipole moments calculated at the complete active space self-consistent field CASSCF/6-31+G(d) level of theory are benchmarked against multireference configuration interaction (MRCI) results with the aug-cc-pVXZ (X = D, T, Q) family of basis sets. The excited-state gradients that will govern the classical dynamics are compared for CASSCF/6-31+G(d) versus MRCI/aug-cc-pVXZ (X = D, T). To carry out the ab initio molecular dynamics (AIMD), existing electronic structure codes have been interfaced with the molecular modelling toolkit (MMTK), an open-source program library for molecular simulation applications. We use two examples to demonstrate the use of direct dynamics in MMTK: a canonical ground-state trajectory to sample positions and momenta, and an excited-state microcanonical trajectory based on CASSCF. The work presented here forms the basis for future study of the photodissociation of CH3OCl. As well, the implementation of AIMD within MMTK provides a useful tool for examining a variety of other research problems.

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Sabutsch, Stefan, and Gerhard Weigl. "Using HL7 CDA and LOINC for standardized laboratory results in the Austrian electronic health record." LaboratoriumsMedizin 42, no. 6 (December 19, 2018): 259–66. http://dx.doi.org/10.1515/labmed-2018-0105.

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AbstractWith the implementation of the Austrian electronic health record (ELGA), laboratory results are formally standardized for the first time throughout Austria. The nomenclature of the lab analyses, their sequence and structure as well as the display of laboratory results are unified with ELGA. One of the most significant steps is using Logical Observation Identifiers Names and Codes (LOINC) as a reference terminology for lab analyses. Thereby laboratory results can be reused semantically interoperable all over Austria.

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Wang, Daixin, Peng Cui, Mingdong Ou, and Wenwu Zhu. "Learning Compact Hash Codes for Multimodal Representations Using Orthogonal Deep Structure." IEEE Transactions on Multimedia 17, no. 9 (September 2015): 1404–16. http://dx.doi.org/10.1109/tmm.2015.2455415.

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Morris, Andrew J., Rebecca J. Nicholls, Chris J. Pickard, and Jonathan R. Yates. "OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes." Computer Physics Communications 185, no. 5 (May 2014): 1477–85. http://dx.doi.org/10.1016/j.cpc.2014.02.013.

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