Kudo, Shuhei; Yamamoto, Yusaku; Hoshi, Takeo A fast and efficient computation method for reflective diffraction simulations. (English) Zbl 07803318 Comput. Phys. Commun. 296, Article ID 109029, 9 p. (2024). MSC: 78-XX 74-XX PDFBibTeX XMLCite \textit{S. Kudo} et al., Comput. Phys. Commun. 296, Article ID 109029, 9 p. (2024; Zbl 07803318) Full Text: DOI arXiv
Kühl, Niklas; Fischer, Hendrik; Hinze, Michael; Rung, Thomas An incremental singular value decomposition approach for large-scale spatially parallel & distributed but temporally serial data – applied to technical flows. (English) Zbl 07803311 Comput. Phys. Commun. 296, Article ID 109022, 28 p. (2024). MSC: 76-XX 65-XX PDFBibTeX XMLCite \textit{N. Kühl} et al., Comput. Phys. Commun. 296, Article ID 109022, 28 p. (2024; Zbl 07803311) Full Text: DOI arXiv
Sadaka, Georges; Kalt, Victor; Danaila, Ionut; Hecht, Frédéric A finite element toolbox for the Bogoliubov-de Gennes stability analysis of Bose-Einstein condensates. (English) Zbl 07763788 Comput. Phys. Commun. 294, Article ID 108948, 17 p. (2024). MSC: 65-XX 76-XX PDFBibTeX XMLCite \textit{G. Sadaka} et al., Comput. Phys. Commun. 294, Article ID 108948, 17 p. (2024; Zbl 07763788) Full Text: DOI arXiv
Alperen, Abdullah; Aktulga, Hasan Metin; Maris, Pieter; Yang, Chao Hybrid eigensolvers for nuclear configuration interaction calculations. (English) Zbl 07740247 Comput. Phys. Commun. 292, Article ID 108888, 15 p. (2023). MSC: 65-XX 74-XX PDFBibTeX XMLCite \textit{A. Alperen} et al., Comput. Phys. Commun. 292, Article ID 108888, 15 p. (2023; Zbl 07740247) Full Text: DOI arXiv
Claes, Niels; Keppens, Rony Legolas 2.0: improvements and extensions to an MHD spectroscopic framework. (English) Zbl 07723523 Comput. Phys. Commun. 291, Article ID 108856, 13 p. (2023). MSC: 76-XX 85-XX PDFBibTeX XMLCite \textit{N. Claes} and \textit{R. Keppens}, Comput. Phys. Commun. 291, Article ID 108856, 13 p. (2023; Zbl 07723523) Full Text: DOI arXiv
Forembski, Andrew; Nikolopoulos, Lampros A. A. MP-CITDSE: a set of ab-initio programs for the simulation of hydrogenic and helium-like atom-laser interactions. (English) Zbl 07723491 Comput. Phys. Commun. 291, Article ID 108820, 21 p. (2023). MSC: 81V45 78A60 81V10 46F05 35P10 62H20 70H05 41A58 PDFBibTeX XMLCite \textit{A. Forembski} and \textit{L. A. A. Nikolopoulos}, Comput. Phys. Commun. 291, Article ID 108820, 21 p. (2023; Zbl 07723491) Full Text: DOI
Schneider, Ryan; Gharibnejad, Heman; Schneider, Barry I. ITVOLT: an iterative solver for the time-dependent Schrödinger equation. (English) Zbl 1522.65007 Comput. Phys. Commun. 291, Article ID 108780, 13 p. (2023). MSC: 65-04 35Q41 35J10 65R20 45D05 65M99 PDFBibTeX XMLCite \textit{R. Schneider} et al., Comput. Phys. Commun. 291, Article ID 108780, 13 p. (2023; Zbl 1522.65007) Full Text: DOI arXiv
Singor, Adam; Savage, Jeremy S.; Bray, Igor; Schneider, Barry I.; Fursa, Dmitry V. Continuum solutions to the two-center Coulomb problem in prolate spheroidal coordinates. (English) Zbl 1523.81067 Comput. Phys. Commun. 282, Article ID 108514, 15 p. (2023). MSC: 81Q05 78A25 81P55 68-04 39B82 42C15 81-04 PDFBibTeX XMLCite \textit{A. Singor} et al., Comput. Phys. Commun. 282, Article ID 108514, 15 p. (2023; Zbl 1523.81067) Full Text: DOI
Amaricci, A.; Crippa, L.; Scazzola, A.; Petocchi, F.; Mazza, G.; de Medici, L.; Capone, M. EDIpack: a parallel exact diagonalization package for quantum impurity problems. (English) Zbl 07699242 Comput. Phys. Commun. 273, Article ID 108261, 24 p. (2022). MSC: 82-XX 81-XX PDFBibTeX XMLCite \textit{A. Amaricci} et al., Comput. Phys. Commun. 273, Article ID 108261, 24 p. (2022; Zbl 07699242) Full Text: DOI arXiv
Herb, Konstantin; Welter, Pol Parallel time integration using batched BLAS (Basic Linear Algebra Subprograms) routines. (English) Zbl 07696947 Comput. Phys. Commun. 270, Article ID 108181, 8 p. (2022). MSC: 68-XX 65-XX PDFBibTeX XMLCite \textit{K. Herb} and \textit{P. Welter}, Comput. Phys. Commun. 270, Article ID 108181, 8 p. (2022; Zbl 07696947) Full Text: DOI arXiv
Schiffmann, S.; Li, J. G.; Ekman, J.; Gaigalas, G.; Godefroid, M.; Jönsson, P.; Bieroń, J. Relativistic radial electron density functions and natural orbitals from GRASP2018. (English) Zbl 1522.81022 Comput. Phys. Commun. 278, Article ID 108403, 9 p. (2022). MSC: 81P16 70M20 78A35 47A45 05C42 81V45 30H20 81R20 PDFBibTeX XMLCite \textit{S. Schiffmann} et al., Comput. Phys. Commun. 278, Article ID 108403, 9 p. (2022; Zbl 1522.81022) Full Text: DOI
Coluci, V. R.; Dantas, S. O.; Tewary, V. K. Accelerated causal Green’s function molecular dynamics. (English) Zbl 07680553 Comput. Phys. Commun. 277, Article ID 108378, 7 p. (2022). MSC: 82-XX 65-XX PDFBibTeX XMLCite \textit{V. R. Coluci} et al., Comput. Phys. Commun. 277, Article ID 108378, 7 p. (2022; Zbl 07680553) Full Text: DOI
Ueda, Hiroshi; Yunoki, Seiji; Shimokawa, Tokuro Quantum spin solver near saturation: \(\mathrm{QS}^3\). (English) Zbl 1522.82009 Comput. Phys. Commun. 277, Article ID 108369, 12 p. (2022). MSC: 82B20 82D40 82-04 81V72 81V73 81V70 65F15 65Y05 PDFBibTeX XMLCite \textit{H. Ueda} et al., Comput. Phys. Commun. 277, Article ID 108369, 12 p. (2022; Zbl 1522.82009) Full Text: DOI arXiv
Motoyama, Yuichi; Okubo, Tsuyoshi; Yoshimi, Kazuyoshi; Morita, Satoshi; Kato, Takeo; Kawashima, Naoki TeNeS: tensor network solver for quantum lattice systems. (English) Zbl 07679968 Comput. Phys. Commun. 279, Article ID 108437, 10 p. (2022). MSC: 82-XX 81-XX PDFBibTeX XMLCite \textit{Y. Motoyama} et al., Comput. Phys. Commun. 279, Article ID 108437, 10 p. (2022; Zbl 07679968) Full Text: DOI arXiv
Abreu, S.; Dormans, J.; Febres Cordero, F.; Ita, H.; Kraus, M.; Page, B.; Pascual, E.; Ruf, M. S.; Sotnikov, V. Caravel: a C++ framework for the computation of multi-loop amplitudes with numerical unitarity. (English) Zbl 1523.81153 Comput. Phys. Commun. 267, Article ID 108069, 18 p. (2021). MSC: 81U05 33F05 55P35 81V05 83D05 70S15 PDFBibTeX XMLCite \textit{S. Abreu} et al., Comput. Phys. Commun. 267, Article ID 108069, 18 p. (2021; Zbl 1523.81153) Full Text: DOI arXiv
Yu, Victor Wen-zhe; Moussa, Jonathan; Kůs, Pavel; Marek, Andreas; Messmer, Peter; Yoon, Mina; Lederer, Hermann; Blum, Volker GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and Hermitian eigenproblems. (English) Zbl 07691170 Comput. Phys. Commun. 262, Article ID 107808, 12 p. (2021). MSC: 65-XX 82-XX PDFBibTeX XMLCite \textit{V. W. z. Yu} et al., Comput. Phys. Commun. 262, Article ID 107808, 12 p. (2021; Zbl 07691170) Full Text: DOI arXiv
Austin, Anthony P.; Krishnamoorthy, Mohan; Leyffer, Sven; Mrenna, Stephen; Müller, Juliane; Schulz, Holger Practical algorithms for multivariate rational approximation. (English) Zbl 1519.90247 Comput. Phys. Commun. 261, Article ID 107663, 17 p. (2021). MSC: 90C34 90C90 PDFBibTeX XMLCite \textit{A. P. Austin} et al., Comput. Phys. Commun. 261, Article ID 107663, 17 p. (2021; Zbl 1519.90247) Full Text: DOI arXiv
Alonso-Jordá, Pedro; Davidović, Davor; Sapunar, Marin; Herrero, José R.; Quintana-Ortí, Enrique S. Efficient update of determinants for many-electron wave function overlaps. (English) Zbl 1523.81041 Comput. Phys. Commun. 258, Article ID 107521, 14 p. (2021). MSC: 81P68 65Y20 13F15 14M12 82B30 81V10 78A35 46A11 PDFBibTeX XMLCite \textit{P. Alonso-Jordá} et al., Comput. Phys. Commun. 258, Article ID 107521, 14 p. (2021; Zbl 1523.81041) Full Text: DOI
Yu, Victor Wen-zhe; Campos, Carmen; Dawson, William; García, Alberto; Havu, Ville; Hourahine, Ben; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Keçeli, Murat; Laasner, Raul; Li, Yingzhou; Lin, Lin; Lu, Jianfeng; Moussa, Jonathan; Roman, Jose E.; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Blum, Volker ELSI – an open infrastructure for electronic structure solvers. (English) Zbl 1525.81005 Comput. Phys. Commun. 256, Article ID 107459, 16 p. (2020). MSC: 81-04 PDFBibTeX XMLCite \textit{V. W. z. Yu} et al., Comput. Phys. Commun. 256, Article ID 107459, 16 p. (2020; Zbl 1525.81005) Full Text: DOI arXiv
Roy, Arko; Pal, Sukla; Gautam, S.; Angom, D.; Muruganandam, P. FACt: Fortran toolbox for calculating fluctuations in atomic condensates. (English) Zbl 1525.82001 Comput. Phys. Commun. 256, Article ID 107288, 17 p. (2020). MSC: 82-04 PDFBibTeX XMLCite \textit{A. Roy} et al., Comput. Phys. Commun. 256, Article ID 107288, 17 p. (2020; Zbl 1525.82001) Full Text: DOI arXiv
Nakhaee, Mohammad; Ketabi, S. Ahmad; Peeters, Francois M. Tight-Binding Studio: a technical software package to find the parameters of tight-binding Hamiltonian. (English) Zbl 07687591 Comput. Phys. Commun. 254, Article ID 107379, 10 p. (2020). MSC: 81-XX 82-XX PDFBibTeX XMLCite \textit{M. Nakhaee} et al., Comput. Phys. Commun. 254, Article ID 107379, 10 p. (2020; Zbl 07687591) Full Text: DOI arXiv
Liou, Kai-Hsin; Yang, Chao; Chelikowsky, James R. Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC. (English) Zbl 07687580 Comput. Phys. Commun. 254, Article ID 107330, 13 p. (2020). MSC: 65-XX 68-XX PDFBibTeX XMLCite \textit{K.-H. Liou} et al., Comput. Phys. Commun. 254, Article ID 107330, 13 p. (2020; Zbl 07687580) Full Text: DOI
Weinhart, Thomas; Orefice, Luca; Post, Mitchel; van Schrojenstein Lantman, Marnix P.; Denissen, Irana F. C.; Tunuguntla, Deepak R.; Tsang, J. M. F.; Cheng, Hongyang; Shaheen, Mohamad Yousef; Shi, Hao; Rapino, Paolo; Grannonio, Elena; Losacco, Nunzio; Barbosa, Joao; Jing, Lu; Alvarez Naranjo, Juan E.; Roy, Sudeshna; den Otter, Wouter K.; Thornton, Anthony R. Fast, flexible particle simulations – an introduction to MercuryDPM. (English) Zbl 07678501 Comput. Phys. Commun. 249, Article ID 107129, 18 p. (2020). MSC: 74-XX 70-XX PDFBibTeX XMLCite \textit{T. Weinhart} et al., Comput. Phys. Commun. 249, Article ID 107129, 18 p. (2020; Zbl 07678501) Full Text: DOI
Mašín, Zdeněk; Benda, Jakub; Gorfinkiel, Jimena D.; Harvey, Alex G.; Tennyson, Jonathan UKRmol+: a suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method. (English) Zbl 07678498 Comput. Phys. Commun. 249, Article ID 107092, 24 p. (2020). MSC: 81-XX 92-XX PDFBibTeX XMLCite \textit{Z. Mašín} et al., Comput. Phys. Commun. 249, Article ID 107092, 24 p. (2020; Zbl 07678498) Full Text: DOI arXiv
Tsiolakis, Vasileios; Giacomini, Matteo; Sevilla, Ruben; Othmer, Carsten; Huerta, Antonio Nonintrusive proper generalised decomposition for parametrised incompressible flow problems in OpenFOAM. (English) Zbl 07678493 Comput. Phys. Commun. 249, Article ID 107013, 15 p. (2020). MSC: 76-XX 65-XX PDFBibTeX XMLCite \textit{V. Tsiolakis} et al., Comput. Phys. Commun. 249, Article ID 107013, 15 p. (2020; Zbl 07678493) Full Text: DOI arXiv
de Brugière, Timothée Goubault; Baboulin, Marc; Valiron, Benoît; Allouche, Cyril Quantum circuits synthesis using Householder transformations. (English) Zbl 1524.81022 Comput. Phys. Commun. 248, Article ID 107001, 12 p. (2020). MSC: 81P68 PDFBibTeX XMLCite \textit{T. G. de Brugière} et al., Comput. Phys. Commun. 248, Article ID 107001, 12 p. (2020; Zbl 1524.81022) Full Text: DOI arXiv
Fučík, Radek; Klinkovský, Jakub; Solovský, Jakub; Oberhuber, Tomáš; Mikyška, Jiří Multidimensional mixed-hybrid finite element method for compositional two-phase flow in heterogeneous porous media and its parallel implementation on GPU. (English) Zbl 07683965 Comput. Phys. Commun. 238, 165-180 (2019). MSC: 76-XX 65-XX PDFBibTeX XMLCite \textit{R. Fučík} et al., Comput. Phys. Commun. 238, 165--180 (2019; Zbl 07683965) Full Text: DOI
Misawa, Takahiro; Morita, Satoshi; Yoshimi, Kazuyoshi; Kawamura, Mitsuaki; Motoyama, Yuichi; Ido, Kota; Ohgoe, Takahiro; Imada, Masatoshi; Kato, Takeo mVMC – open-source software for many-variable variational Monte Carlo method. (English) Zbl 07682922 Comput. Phys. Commun. 235, 447-462 (2019). MSC: 82-04 65Y15 PDFBibTeX XMLCite \textit{T. Misawa} et al., Comput. Phys. Commun. 235, 447--462 (2019; Zbl 07682922) Full Text: DOI arXiv
Garnier, Romain Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation. (English) Zbl 07682610 Comput. Phys. Commun. 234, 263-277 (2019). MSC: 81-XX 82-XX PDFBibTeX XMLCite \textit{R. Garnier}, Comput. Phys. Commun. 234, 263--277 (2019; Zbl 07682610) Full Text: DOI arXiv
Sanchis-Alepuz, Hèlios; Williams, Richard Recent developments in bound-state calculations using the Dyson-Schwinger and Bethe-Salpeter equations. (English) Zbl 07694784 Comput. Phys. Commun. 232, 1-21 (2018). MSC: 65-XX 81-XX PDFBibTeX XMLCite \textit{H. Sanchis-Alepuz} and \textit{R. Williams}, Comput. Phys. Commun. 232, 1--21 (2018; Zbl 07694784) Full Text: DOI arXiv
Iskakov, Sergei; Danilov, Michael Exact diagonalization library for quantum electron models. (English) Zbl 07694775 Comput. Phys. Commun. 225, 128-139 (2018). MSC: 82-XX 81-XX PDFBibTeX XMLCite \textit{S. Iskakov} and \textit{M. Danilov}, Comput. Phys. Commun. 225, 128--139 (2018; Zbl 07694775) Full Text: DOI arXiv
Appel, L. C.; Lupelli, I. Equilibrium reconstruction in an iron core tokamak using a deterministic magnetisation model. (English) Zbl 1527.82051 Comput. Phys. Commun. 223, 1-17 (2018). MSC: 82D10 PDFBibTeX XMLCite \textit{L. C. Appel} and \textit{I. Lupelli}, Comput. Phys. Commun. 223, 1--17 (2018; Zbl 1527.82051) Full Text: DOI
Humeniuk, Alexander; Mitrić, Roland A block Jacobi method for complex skew-symmetric matrices with applications in the time-dependent variational principle. (English) Zbl 1498.15016 Comput. Phys. Commun. 231, 187-197 (2018). MSC: 15A21 15B57 PDFBibTeX XMLCite \textit{A. Humeniuk} and \textit{R. Mitrić}, Comput. Phys. Commun. 231, 187--197 (2018; Zbl 1498.15016) Full Text: DOI
Noble, J. H.; Lubasch, M.; Stevens, J.; Jentschura, U. D. Diagonalization of complex symmetric matrices: generalized Householder reflections, iterative deflation and implicit shifts. (English) Zbl 1498.15013 Comput. Phys. Commun. 221, 304-316 (2017). MSC: 15A20 65F15 PDFBibTeX XMLCite \textit{J. H. Noble} et al., Comput. Phys. Commun. 221, 304--316 (2017; Zbl 1498.15013) Full Text: DOI
Kachman, Tal; Fishman, Shmuel; Soffer, Avy Numerical implementation of the multiscale and averaging methods for quasi periodic systems. (English) Zbl 1498.81008 Comput. Phys. Commun. 221, 235-245 (2017). MSC: 81-08 81Q05 PDFBibTeX XMLCite \textit{T. Kachman} et al., Comput. Phys. Commun. 221, 235--245 (2017; Zbl 1498.81008) Full Text: DOI arXiv
Ghosh, Swarnava; Suryanarayana, Phanish SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems. (English) Zbl 1411.81029 Comput. Phys. Commun. 216, 109-125 (2017). MSC: 81-08 81V70 78A30 PDFBibTeX XMLCite \textit{S. Ghosh} and \textit{P. Suryanarayana}, Comput. Phys. Commun. 216, 109--125 (2017; Zbl 1411.81029) Full Text: DOI arXiv
Niemeyer, Kyle E.; Curtis, Nicholas J.; Sung, Chih-Jen pyJac: analytical Jacobian generator for chemical kinetics. (English) Zbl 1411.80001 Comput. Phys. Commun. 215, 188-203 (2017). MSC: 80-04 80A30 80A25 PDFBibTeX XMLCite \textit{K. E. Niemeyer} et al., Comput. Phys. Commun. 215, 188--203 (2017; Zbl 1411.80001) Full Text: DOI arXiv
Aurentz, Jared L.; Kalantzis, Vassilis; Saad, Yousef Cucheb: a GPU implementation of the filtered Lanczos procedure. (English) Zbl 1411.65005 Comput. Phys. Commun. 220, 332-340 (2017). MSC: 65-04 65F15 PDFBibTeX XMLCite \textit{J. L. Aurentz} et al., Comput. Phys. Commun. 220, 332--340 (2017; Zbl 1411.65005) Full Text: DOI
Ghosh, Swarnava; Suryanarayana, Phanish SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters. (English) Zbl 1376.78001 Comput. Phys. Commun. 212, 189-204 (2017). MSC: 78A30 81V70 65Y05 PDFBibTeX XMLCite \textit{S. Ghosh} and \textit{P. Suryanarayana}, Comput. Phys. Commun. 212, 189--204 (2017; Zbl 1376.78001) Full Text: DOI arXiv
Papior, Nick; Lorente, Nicolás; Frederiksen, Thomas; García, Alberto; Brandbyge, Mads Improvements on non-equilibrium and transport Green function techniques: the next-generation Transiesta. (English) Zbl 1380.65483 Comput. Phys. Commun. 212, 8-24 (2017). MSC: 65Z05 81V70 65F50 65Y15 PDFBibTeX XMLCite \textit{N. Papior} et al., Comput. Phys. Commun. 212, 8--24 (2017; Zbl 1380.65483) Full Text: DOI arXiv
Puhr, Matthias; Buividovich, Pavel A numerical method to compute derivatives of functions of large complex matrices and its application to the overlap Dirac operator at finite chemical potential. (English) Zbl 1375.81232 Comput. Phys. Commun. 208, 135-148 (2016). MSC: 81T80 65D25 81T25 PDFBibTeX XMLCite \textit{M. Puhr} and \textit{P. Buividovich}, Comput. Phys. Commun. 208, 135--148 (2016; Zbl 1375.81232) Full Text: DOI arXiv
Feldman, Baruch; Zhou, Yunkai A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport. (English) Zbl 1380.65481 Comput. Phys. Commun. 207, 105-113 (2016). MSC: 65Z05 65F30 81V10 65Y05 PDFBibTeX XMLCite \textit{B. Feldman} and \textit{Y. Zhou}, Comput. Phys. Commun. 207, 105--113 (2016; Zbl 1380.65481) Full Text: DOI arXiv
Loureiro, N. F.; Dorland, W.; Fazendeiro, L.; Kanekar, A.; Mallet, A.; Vilelas, M. S.; Zocco, A. Viriato: a Fourier-Hermite spectral code for strongly magnetized fluid-kinetic plasma dynamics. (English) Zbl 1375.76129 Comput. Phys. Commun. 206, 45-63 (2016). MSC: 76M25 76M22 76X05 76W05 PDFBibTeX XMLCite \textit{N. F. Loureiro} et al., Comput. Phys. Commun. 206, 45--63 (2016; Zbl 1375.76129) Full Text: DOI arXiv
El-Kurdi, Yousef; Dehnavi, Maryam Mehri; Gross, Warren J.; Giannacopoulos, Dennis Parallel finite element technique using Gaussian belief propagation. (English) Zbl 1344.65111 Comput. Phys. Commun. 193, 38-48 (2015). MSC: 65N30 65Y05 PDFBibTeX XMLCite \textit{Y. El-Kurdi} et al., Comput. Phys. Commun. 193, 38--48 (2015; Zbl 1344.65111) Full Text: DOI Link
Zhang, Bin; Yuan, Jianmin; Zhao, Zengxiu DMTDHF: a full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields. (English) Zbl 1344.82012 Comput. Phys. Commun. 194, 84-96 (2015). MSC: 82-04 82C80 82C10 81V55 PDFBibTeX XMLCite \textit{B. Zhang} et al., Comput. Phys. Commun. 194, 84--96 (2015; Zbl 1344.82012) Full Text: DOI
Gilbreth, C. N.; Alhassid, Y. Stabilizing canonical-ensemble calculations in the auxiliary-field Monte Carlo method. (English) Zbl 1344.82044 Comput. Phys. Commun. 188, 1-6 (2015). MSC: 82C80 82C10 82C22 81V70 65C05 PDFBibTeX XMLCite \textit{C. N. Gilbreth} and \textit{Y. Alhassid}, Comput. Phys. Commun. 188, 1--6 (2015; Zbl 1344.82044) Full Text: DOI arXiv
Loke, T.; Wang, J. B.; Chen, Y. H. OptQC: an optimized parallel quantum compiler. (English) Zbl 1375.68041 Comput. Phys. Commun. 185, No. 12, 3307-3316 (2014). MSC: 68N20 68Q12 81P68 PDFBibTeX XMLCite \textit{T. Loke} et al., Comput. Phys. Commun. 185, No. 12, 3307--3316 (2014; Zbl 1375.68041) Full Text: DOI
Henke, Steven F.; Shanbhag, Sachin Mesh sensitivity in peridynamic simulations. (English) Zbl 1344.65115 Comput. Phys. Commun. 185, No. 1, 181-193 (2014). MSC: 65N50 65N12 35Q74 PDFBibTeX XMLCite \textit{S. F. Henke} and \textit{S. Shanbhag}, Comput. Phys. Commun. 185, No. 1, 181--193 (2014; Zbl 1344.65115) Full Text: DOI
Di Napoli, Edoardo; Berljafa, Mario Block iterative eigensolvers for sequences of correlated eigenvalue problems. (English) Zbl 1349.81016 Comput. Phys. Commun. 184, No. 11, 2478-2488 (2013). MSC: 81-08 65N25 PDFBibTeX XMLCite \textit{E. Di Napoli} and \textit{M. Berljafa}, Comput. Phys. Commun. 184, No. 11, 2478--2488 (2013; Zbl 1349.81016) Full Text: DOI arXiv
Rewieński, M.; Lamecki, A.; Mrozowski, M. An extended basis inexact shift-invert Lanczos for the efficient solution of large-scale generalized eigenproblems. (English) Zbl 1344.65044 Comput. Phys. Commun. 184, No. 9, 2127-2135 (2013). MSC: 65F15 PDFBibTeX XMLCite \textit{M. Rewieński} et al., Comput. Phys. Commun. 184, No. 9, 2127--2135 (2013; Zbl 1344.65044) Full Text: DOI
Di Napoli, Edoardo; Blügel, Stefan; Bientinesi, Paolo Correlations in sequences of generalized eigenproblems arising in density functional theory. (English) Zbl 1351.81018 Comput. Phys. Commun. 183, No. 8, 1674-1682 (2012). MSC: 81-08 PDFBibTeX XMLCite \textit{E. Di Napoli} et al., Comput. Phys. Commun. 183, No. 8, 1674--1682 (2012; Zbl 1351.81018) Full Text: DOI arXiv
Zheng, Jingjing; Mielke, Steven L.; Clarkson, Kenneth L.; Truhlar, Donald G. MSTor: a program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity. (English) Zbl 1305.82008 Comput. Phys. Commun. 183, No. 8, 1803-1812 (2012). MSC: 82-04 82-08 82B80 65C05 05B45 80A30 82B30 PDFBibTeX XMLCite \textit{J. Zheng} et al., Comput. Phys. Commun. 183, No. 8, 1803--1812 (2012; Zbl 1305.82008) Full Text: DOI
Liu, Victor; Fan, Shanhui \(S^{4}\): a free electromagnetic solver for layered periodic structures. (English) Zbl 1296.78002 Comput. Phys. Commun. 183, No. 10, 2233-2244 (2012). MSC: 78-04 78A55 PDFBibTeX XMLCite \textit{V. Liu} and \textit{S. Fan}, Comput. Phys. Commun. 183, No. 10, 2233--2244 (2012; Zbl 1296.78002) Full Text: DOI
Blank, M.; Krassnigg, A. Matrix algorithms for solving (in)homogeneous bound state equations. (English) Zbl 1262.81257 Comput. Phys. Commun. 182, No. 7, 1391-1401 (2011). MSC: 81V35 81V05 81Q40 81-08 PDFBibTeX XMLCite \textit{M. Blank} and \textit{A. Krassnigg}, Comput. Phys. Commun. 182, No. 7, 1391--1401 (2011; Zbl 1262.81257) Full Text: DOI arXiv
Castro, María Eugenia; Díaz, Javier; Muñoz-Caro, Camelia; Niño, Alfonso A uniform object-oriented solution to the eigenvalue problem for real symmetric and Hermitian matrices. (English) Zbl 1221.65093 Comput. Phys. Commun. 182, No. 9, 2059-2064 (2011). MSC: 65F15 PDFBibTeX XMLCite \textit{M. E. Castro} et al., Comput. Phys. Commun. 182, No. 9, 2059--2064 (2011; Zbl 1221.65093) Full Text: DOI
Zacate, Matthew O.; Evenson, William E. Stochastic hyperfine interactions modeling library. (English) Zbl 1221.82005 Comput. Phys. Commun. 182, No. 4, 1061-1077 (2011). MSC: 82-04 82-08 82C22 PDFBibTeX XMLCite \textit{M. O. Zacate} and \textit{W. E. Evenson}, Comput. Phys. Commun. 182, No. 4, 1061--1077 (2011; Zbl 1221.82005) Full Text: DOI
Ramos, E.; Roman, J. E.; Cardona-Serra, S.; Clemente-Juan, J. M. Parallel implementation of the MAGPACK package for the analysis of high-nuclearity spin clusters. (English) Zbl 1219.81273 Comput. Phys. Commun. 181, No. 12, 1929-1940 (2010). MSC: 81V55 81Q05 82D40 81Q10 68T10 68Q10 81T80 81-08 PDFBibTeX XMLCite \textit{E. Ramos} et al., Comput. Phys. Commun. 181, No. 12, 1929--1940 (2010; Zbl 1219.81273) Full Text: DOI
Borgoo, A.; Scharf, O.; Gaigalas, G.; Godefroid, M. Multiconfiguration electron density function for the ATSP2K-package. (English) Zbl 1205.82011 Comput. Phys. Commun. 181, No. 2, 426-439 (2010). MSC: 82-04 82-08 82B80 35J10 PDFBibTeX XMLCite \textit{A. Borgoo} et al., Comput. Phys. Commun. 181, No. 2, 426--439 (2010; Zbl 1205.82011) Full Text: DOI arXiv
Ibáñez, J.; Hernández, V.; Arias, E.; Ruiz, P. A. Solving initial value problems for ordinary differential equations by two approaches: BDF and piecewise-linearized methods. (English) Zbl 1198.65142 Comput. Phys. Commun. 180, No. 5, 712-723 (2009). MSC: 65L99 34-04 PDFBibTeX XMLCite \textit{J. Ibáñez} et al., Comput. Phys. Commun. 180, No. 5, 712--723 (2009; Zbl 1198.65142) Full Text: DOI Link
Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xinguo; Reuter, Karsten; Scheffler, Matthias Ab initio molecular simulations with numeric atom-centered orbitals. (English) Zbl 1197.81005 Comput. Phys. Commun. 180, No. 11, 2175-2196 (2009). MSC: 81-04 81Q05 PDFBibTeX XMLCite \textit{V. Blum} et al., Comput. Phys. Commun. 180, No. 11, 2175--2196 (2009; Zbl 1197.81005) Full Text: DOI
Xu, Dong; Stare, Jernej; Cooksy, Andrew L. Solving the vibrational Schrödinger equation on an arbitrary multidimensional potential energy surface by the finite element method. (English) Zbl 1197.81042 Comput. Phys. Commun. 180, No. 11, 2079-2094 (2009). MSC: 81-08 81Q05 65N30 PDFBibTeX XMLCite \textit{D. Xu} et al., Comput. Phys. Commun. 180, No. 11, 2079--2094 (2009; Zbl 1197.81042) Full Text: DOI
Pal, Hridis Kumar; Shukla, Alok A Fortran 90 program to solve the Hartree-Fock equations for interacting spin-fermions confined in harmonic potentials. (English) Zbl 1197.81022 Comput. Phys. Commun. 179, No. 4, 267-274 (2008). MSC: 81-04 81Q05 PDFBibTeX XMLCite \textit{H. K. Pal} and \textit{A. Shukla}, Comput. Phys. Commun. 179, No. 4, 267--274 (2008; Zbl 1197.81022) Full Text: DOI arXiv
Rizea, M.; Ledoux, V.; Van Daele, M.; Vanden Berghe, G.; Carjan, N. Finite difference approach for the two-dimensional Schrödinger equation with application to scission-neutron emission. (English) Zbl 1197.81041 Comput. Phys. Commun. 179, No. 7, 466-478 (2008). MSC: 81-08 81Q05 65N99 PDFBibTeX XMLCite \textit{M. Rizea} et al., Comput. Phys. Commun. 179, No. 7, 466--478 (2008; Zbl 1197.81041) Full Text: DOI
Vigo-Aguiar, J.; Martín-Vaquero, J.; Ramos, H. Exponential fitting BDF-Runge-Kutta algorithms. (English) Zbl 1196.65118 Comput. Phys. Commun. 178, No. 1, 15-34 (2008). MSC: 65L06 65L04 PDFBibTeX XMLCite \textit{J. Vigo-Aguiar} et al., Comput. Phys. Commun. 178, No. 1, 15--34 (2008; Zbl 1196.65118) Full Text: DOI
Chelikowsky, James R.; Tiago, Murilo L.; Saad, Yousef; Zhou, Yunkai Algorithms for the evolution of electronic properties in nanocrystals. (English) Zbl 1196.82045 Comput. Phys. Commun. 177, No. 1-2, 1-5 (2007). MSC: 82-08 82D80 PDFBibTeX XMLCite \textit{J. R. Chelikowsky} et al., Comput. Phys. Commun. 177, No. 1--2, 1--5 (2007; Zbl 1196.82045) Full Text: DOI
Dion, Claude M.; Cancès, Eric Ground state of the time-independent Gross-Pitaevskii equation. (English) Zbl 1196.81017 Comput. Phys. Commun. 177, No. 10, 787-798 (2007). MSC: 81-04 81Q05 PDFBibTeX XMLCite \textit{C. M. Dion} and \textit{E. Cancès}, Comput. Phys. Commun. 177, No. 10, 787--798 (2007; Zbl 1196.81017) Full Text: DOI arXiv
Bollhöfer, Matthias; Notay, Yvan JADAMILU: a software code for computing selected eigenvalues of large sparse symmetric matrices. (English) Zbl 1196.65072 Comput. Phys. Commun. 177, No. 12, 951-964 (2007). MSC: 65F15 65F50 65Y15 PDFBibTeX XMLCite \textit{M. Bollhöfer} and \textit{Y. Notay}, Comput. Phys. Commun. 177, No. 12, 951--964 (2007; Zbl 1196.65072) Full Text: DOI
Parpia, F. A.; Fischer, C. Froese; Grant, I. P. GRASP92: a package for large-scale relativistic atomic structure calculations. (English) Zbl 1196.81074 Comput. Phys. Commun. 175, No. 11-12, 745-747 (2006). MSC: 81-08 PDFBibTeX XMLCite \textit{F. A. Parpia} et al., Comput. Phys. Commun. 175, No. 11--12, 745--747 (2006; Zbl 1196.81074) Full Text: DOI
Voss, Heinrich Numerical calculation of the electronic structure for three-dimensional quantum dots. (English) Zbl 1196.65099 Comput. Phys. Commun. 174, No. 6, 441-446 (2006). MSC: 65H17 81Q37 81-04 PDFBibTeX XMLCite \textit{H. Voss}, Comput. Phys. Commun. 174, No. 6, 441--446 (2006; Zbl 1196.65099) Full Text: DOI Link
Hujeirat, A. A problem-orientable numerical algorithm for modeling multi-dimensional radiative MHD flows in astrophysics-the hierarchical solution scenario. (English) Zbl 1196.76083 Comput. Phys. Commun. 168, No. 1, 1-24 (2005). MSC: 76W05 76M25 85A25 PDFBibTeX XMLCite \textit{A. Hujeirat}, Comput. Phys. Commun. 168, No. 1, 1--24 (2005; Zbl 1196.76083) Full Text: DOI arXiv
Gattringer, Christof; Lang, C. B. Improving the Dirac operator in lattice QCD. (English) Zbl 0994.81505 Comput. Phys. Commun. 147, No. 1-2, 398-401 (2002). MSC: 81V05 81Q10 PDFBibTeX XMLCite \textit{C. Gattringer} and \textit{C. B. Lang}, Comput. Phys. Commun. 147, No. 1--2, 398--401 (2002; Zbl 0994.81505) Full Text: DOI arXiv
Hahn, Thomas; Schappacher, Christian The implementation of the minimal supersymmetric standard model in FeynArts and FormCalc. (English) Zbl 1009.81589 Comput. Phys. Commun. 143, No. 1, 54-68 (2002). MSC: 81V22 81T60 81T18 81-04 81U05 PDFBibTeX XMLCite \textit{T. Hahn} and \textit{C. Schappacher}, Comput. Phys. Commun. 143, No. 1, 54--68 (2002; Zbl 1009.81589) Full Text: DOI arXiv
Silva, A. I.; Viegas, S. M. PopRatio: A program to calculate atomic level populations in astrophysical plasmas. (English) Zbl 0984.85004 Comput. Phys. Commun. 136, No. 3, 319-333 (2001). MSC: 85-08 85A30 82C99 PDFBibTeX XMLCite \textit{A. I. Silva} and \textit{S. M. Viegas}, Comput. Phys. Commun. 136, No. 3, 319--333 (2001; Zbl 0984.85004) Full Text: DOI arXiv
Potvliege, R. M. STRFLO: A program for time-independent calculations of multiphoton processes in one-electron atomic systems. I: Quasienergy spectra and angular distributions. (English) Zbl 1018.81502 Comput. Phys. Commun. 114, No. 1-3, 42-93 (1998). MSC: 81Q10 81V45 81V80 81-08 PDFBibTeX XMLCite \textit{R. M. Potvliege}, Comput. Phys. Commun. 114, No. 1--3, 42--93 (1998; Zbl 1018.81502) Full Text: DOI
Mussa, Hamse Y.; Tennyson, Jonathan; Noble, C. J.; Allan, R. J. Rotation-vibration calculations using massively parallel computers. (English) Zbl 0930.65106 Comput. Phys. Commun. 108, No. 1, 29-37 (1998). Reviewer: D.Petcu (Timişoara) MSC: 65M60 35Q40 65L05 81V45 65Y05 PDFBibTeX XMLCite \textit{H. Y. Mussa} et al., Comput. Phys. Commun. 108, No. 1, 29--37 (1998; Zbl 0930.65106) Full Text: DOI
Duff, Iain S. A review of frontal methods for solving linear systems. (English) Zbl 0926.65030 Comput. Phys. Commun. 97, No. 1-2, 45-52 (1996). MSC: 65F05 65F50 PDFBibTeX XMLCite \textit{I. S. Duff}, Comput. Phys. Commun. 97, No. 1--2, 45--52 (1996; Zbl 0926.65030) Full Text: DOI
Marktsteiner, Peter High-performance computing – an overview. (English) Zbl 0938.68552 Comput. Phys. Commun. 97, No. 1-2, 16-35 (1996). MSC: 68M99 PDFBibTeX XMLCite \textit{P. Marktsteiner}, Comput. Phys. Commun. 97, No. 1--2, 16--35 (1996; Zbl 0938.68552) Full Text: DOI
Choi, J.; Demmel, J.; Dhillon, I.; Dongarra, J.; Ostrouchov, S.; Petitet, A.; Stanley, K.; Walker, D.; Whaley, R. C. ScaLAPACK: A portable linear algebra library for distributed memory computers – design issues and performance. (English) Zbl 0926.65148 Comput. Phys. Commun. 97, No. 1-2, 1-15 (1996). MSC: 65Y15 65Fxx 68W30 65Y05 PDFBibTeX XMLCite \textit{J. Choi} et al., Comput. Phys. Commun. 97, No. 1--2, 1--15 (1996; Zbl 0926.65148) Full Text: DOI
Tran, T. M.; Gruber, R.; Appert, K.; Wuthrich, S. A direct parallel sparse matrix solver. (English) Zbl 0921.65024 Comput. Phys. Commun. 96, No. 2-3, 118-128 (1996). MSC: 65F05 65N55 65F50 65Y05 PDFBibTeX XMLCite \textit{T. M. Tran} et al., Comput. Phys. Commun. 96, No. 2--3, 118--128 (1996; Zbl 0921.65024) Full Text: DOI Link
Stathopoulos, Andreas; Fischer, Charlotte F. A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix. (English) Zbl 0878.65029 Comput. Phys. Commun. 79, No. 2, 268-290 (1994). MSC: 65F15 15-04 65F50 PDFBibTeX XMLCite \textit{A. Stathopoulos} and \textit{C. F. Fischer}, Comput. Phys. Commun. 79, No. 2, 268--290 (1994; Zbl 0878.65029) Full Text: DOI