Capturing spin-torque effects with a semilocal exchange-correlation functional

Authors: Huebsch, Marie-Therese, Tran, Fabien, Marsman, Martijn

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2501.04124

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation

Authors: Vijay, Sudarshan, Schlipf, Martin, Miranda, Henrique, Karsai, Ferenc, Kaltak, Merzuk, Marsman, Martijn, Kresse, Georg

Subject Terms: Condensed Matter - Materials Science, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2501.02435

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Authors: Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni

Source: Nat. Rev. Phys. 6, 45 (2024)

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2305.17274

Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method

Authors: Engel, Manuel, Miranda, Henrique, Chaput, Laurent, Togo, Atsushi, Verdi, Carla, Marsman, Martijn, Kresse, Georg

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2205.04265

Prognostic significance of MRI-detected extramural venous invasion according to grade and response to neo-adjuvant treatment in locally advanced rectal cancer A national cohort study after radiologic training and reassessment

Authors: Aalbers, Arend G.J., van Aalten, Susanna M., Amelung, Femke J., Ankersmit, Marjolein, Antonisse, Imogeen E., Ashruf, Jesse F., Aukema, Tjeerd S., Avenarius, Henk, Bahadoer, Renu R., Bakers, Frans C.H., Bakker, Ilsalien S., Bangert, Fleur, Barendse, Renée M., Beekhuis, Heleen M.D., Beets, Geerard L., Bemelman, Willem A., Berbée, Maaike, de Bie, Shira H., Bisschops, Robert H.C., Blok, Robin D., van Bockel, Liselotte W., Boer, Anniek H., den Boer, Frank C., Boerma, Evert-Jan G., Boogerd, Leonora S.F., Borstlap, Jaap, Borstlap, Wernard A.A., Bouwman, Johanna E., Braak, Sicco J., Braat, Manon N.G.J.A., Bradshaw, Jennifer, Brandsma, Amarins T.A., van Breest Smallenburg, Vivian, van den Broek, Wim T., van der Burg, Sjirk W., Burger, Jacobus W.A., Burghgraef, Thijs A., ten Cate, David W.G., Ceha, Heleen M., Cnossen, Jeltsje S., Coebergh van den Braak, Robert R.J., Consten, Esther C.J., Corver, Maaike, Crolla, Rogier M.P.H., Curutchet, Sam, Daniëls-Gooszen, Alette W., Davids, Paul H.P., Dekker, Emmelie N., Dekker, Jan Willem T., Demirkiran, Ahmet, Derksen, Tyche, Diederik, Arjen L., Dinaux, Anne M., Dogan, Kemal, van Dop, Ilse M., Droogh-de Greve, Kitty E., Duijsens, Hanneke M.H., Dunker, Michalda S., Duyck, Johan, van Duyn, Eino B., van Egdom, Laurentine S.E., Eijlers, Bram, El-Massoudi, Youssef, van Elderen, Saskia, Emmen, Anouk M.L.H., Engelbrecht, Marc, van Erp, Anne C., van Essen, Jeroen A., Fabry, Hans F.J., Fassaert, Thomas, Feitsma, Eline A., Feshtali, Shirin S., Frietman, Bas, Furnée, Edgar J.B., van Geel, Anne M., Geijsen, Elisabeth D., van Geloven, Anna A.W., Gerhards, Michael F., Gielkens, Hugo, van Gils, Renza A.H., Goense, Lucas, Govaert, Marc J.P.M., van Grevenstein, Wilhelmina M.U., Joline de Groof, E., de Groot, Irene, de Haas, Robbert J., Hakkenbrak, Nadia A.G., den Hartogh, Mariska D., Heesink, Vera, Heikens, Joost T., Hendriksen, Ellen M., van den Hoek, Sjoerd, van der Hoeven, Erik J.R.J., Hoff, Christiaan, Hogewoning, Anna, Hogewoning, Cornelis R.C., Hoogendoorn, Stefan, van Hoorn, Francois, van der Hul, René L., van Hulst, Rieke, Imani, Farshad, Inberg, Bas, Intven, Martijn P.W., Janssen, Pedro, de Jong, Chris E.J., Jonkers, Jacoline, Jou-Valencia, Daniela, Keizers, Bas, Ketelaers, Stijn H.J., Knöps, Eva, van Koeverden, Sebastiaan, Kok, Sylvia, Kolderman, Stephanie E.M., de Korte, Fleur I., Kortekaas, Robert T.J., Korving, Julie C., Koster, Ingrid M., Krdzalic, Jasenko, Krielen, Pepijn, Kroese, Leonard F., Krul, Eveline J.T., Lahuis, Derk H.H., Lamme, Bas, van Landeghem, An A.G., Leijtens, Jeroen W.A., Leseman-Hoogenboom, Mathilde M., de Lijster, Manou S., Marsman, Martijn S., Martens, MilouH., Masselink, Ilse, van der Meij, Wout, Meijnen, Philip, Melenhorst, Jarno, de Mey, Dietrich J.L., Moelker-Galuzina, Julia, Morsink, Linda, Mulder, Erik J., Muller, Karin, Musters, Gijsbert D., Neijenhuis, Peter A., de Nes, Lindsey C.F., Nielen, M., van den Nieuwboer, Jan B.J., Nieuwenhuis, Jonanne F., Nonner, Joost, Noordman, Bo J., Nordkamp, Stefi, Olthof, Pim B., Oosterling, Steven J., Ootes, Daan, Oppedijk, Vera, Ott, Pieter, Paulusma, Ida, Peeters, Koen C.M.J., Pereboom, Ilona T.A., Peringa, Jan, Pironet, Zoë, Plate, Joost D.J., Polat, Fatih, Poodt, Ingrid G.M., Posma, Lisanne A.E., Prette, Jeroen F., Pultrum, Bareld B., Qaderi, Seyed M., van Rees, Jan M., Renger, Rutger-Jan, Rombouts, Anouk J.M., Roosen, Lodewijk J., Roskott-ten Brinke, Ellen A., Rothbarth, Joost, Rouw, Dennis B., Rozema, Tom, Rütten, Heidi, Rutten, Harm J.T., van der Sande, Marit E., Schaafsma, Boudewijn E., Schasfoort, Renske A., Scheurkogel, Merel M., Schouten van der Velden, Arjan P., Schreurs, Wilhelmina H., Schuivens, Puck M.E., Sietses, Colin, Simons, Petra C.G., Slob, Marjan J., Slooter, Gerrit D., van der Sluis, Martsje, Smalbroek, Bo P., Smits, Anke B., Spillenaar-Bilgen, Ernst J., Spruit, Patty H., Stam, Tanja C., Stoker, Jaap, Talsma, Aaldert K., Temmink, Sofieke J.D., The, G.Y. Mireille, Tielbeek, Jeroen A.W., van Tilborg, Aukje A.J.M., van Tilborg, Fiek, van Trier, Dorothée, Tuynman, Jurriaan B., van der Valk, Maxime J.M., Vanhooymissen, Inge J.S., Vasbinder, G. Boudewijn C., Veeken, Cornelis J., Velema, Laura A., van de Ven, Anthony W.H., Verdaasdonk, Emiel G.G., Verduin, Wouter M., Verhagen, Tim, Verheijen, Paul M., Vermaas, Maarten, Verrijssen, An-Sofie E., Verschuur, Anna V.D., Schaik, Harmke Verwoerd-van, Vliegen, Roy F.A., Voets, Sophie, Vogelaar, F. Jeroen, Vogelij, Clementine L.A., Vos-Westerman, Johanna, de Vries, Marianne, Vroemen, Joy C., van Vugt, Bas S.T., Wegdam, Johannes A., van Wely, Bob J., Westerterp, Marinke, van Westerveld, Paul P., van Westreenen, Henderik L., Wijma, Allard G., de Wilt, Johannes H.W., de Wit, Bart W.K., Wit, Fennie, Woensdregt, Karlijn, van Woerden, Victor, van der Wolf, Floor S.W., van der Wolk, Sander, Wybenga, Johannes M., van der Zaag, Edwin S., Zamaray, Bobby, Zandvoort, Herman J.A., van der Zee, Dennis, Zeilstra, Annette P., Zheng, Kang J., Zimmerman, David D.E., Zorgdrager, Marcel, Geffen, Eline G.M. van ^{a, b}, Nederend, Joost ^c, Sluckin, Tania C. ^{a, b}, Hazen, Sanne-Marije J.A. ^{a, b}, Horsthuis, Karin ^{b, d}, Beets-Tan, Regina G.H. ^{e, f, g}, Marijnen, Corrie A.M. ^{h, i}, Tanis, Pieter J. ^{b, j, k}, Kusters, Miranda ^{a, b, ⁎}

Source: In European Journal of Surgical Oncology June 2024 50(6)

Electron-Phonon Interactions Using the PAW Method and Wannier Functions

Authors: Engel, Manuel, Marsman, Martijn, Franchini, Cesare, Kresse, Georg

Source: Phys. Rev. B 101, 184302 (2020)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2001.08666

Eversion technique versus traditional carotid endarterectomy with patch angioplasty: a systematic review with meta-analyses and trial sequential analysis

Authors: Marsman, Martijn S., Wetterslev, Jørn, Vriens, Patrick W.H.E., Bleys, Ronald L.A.W., Jahrome, Abdelkarime Kh., Moll, Frans L., Keus, Frederik, Reijnen, Michel M.P.J., Koning, Giel G.

Source: In Surgery Open Science June 2023 13:99-110

Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

Authors: Liu, Peitao, Franchini, Cesare, Marsman, Martijn, Kresse, Georg

Source: J. Phys.: Condens. Matter 32 (2019) 015502

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1902.05025

Charge self-consistent many-body corrections using optimized projected localized orbitals

Authors: Schüler, Malte, Peil, Oleg E., Kraberger, Gernot J., Pordzik, Ronald, Marsman, Martijn, Kresse, Georg, Wehling, Tim O., Aichhorn, Markus

Source: J. Phys.: Condens. Matter 30, 475901 (2018)

Subject Terms: Condensed Matter - Strongly Correlated Electrons

Access URL: http://arxiv.org/abs/1804.02055

Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4

Authors: Liu, Peitao, Khmelevskyi, Sergii, Kim, Bongjae, Marsman, Martijn, Li, Dianzhong, Chen, Xing-Qiu, Sarma, D. D., Kresse, Georg, Franchini, Cesare

Source: Phys. Rev. B 92, 054428 (2015)

Subject Terms: Condensed Matter - Strongly Correlated Electrons

Access URL: http://arxiv.org/abs/1503.06753

Electronic structure and energy level schemes of RE3+:LaSi3N5 and RE2+:LaSi3N5-xOx phosphors (RE= Ce, Pr, Nd, Pm, Sm, Eu) from first principles

Authors: Ibrahim, Ismail A. M., Lences, Zoltan, Sajgalik, Pavol, Benco, Lubomir, Marsman, Martijn

Subject Terms: Condensed Matter - Materials Science, 82D20, J.2

Access URL: http://arxiv.org/abs/1410.5239

The multiferroic phase of DyFeO$_{3}$:an ab--initio study

Authors: Stroppa, Alessandro, Marsman, Martijn, Kresse, Georg, Picozzi, Silvia

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/0912.3345

Determining the Anisotropic Exchange Coupling of CrO_2 via First-Principles Density Functional Theory Calculations

Authors: Sims, H., Oset, S. J., Butler, W. H., MacLaren, James M., Marsman, Martijn

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/0910.4671

Energies of ions in water and nanopores within Density Functional Theory

Authors: Leung, Kevin, Marsman, Martijn

Source: Journal of Chemical Physics Vol. 127, No. 15, pages 154722 (19 October 2007)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/0711.0355

Porting VASP from MPI to MPI+OpenMP [SIMD]: Optimization Strategies, Insights and Feature Proposals
Scaling OpenMP for exascale performance and portability (International workshop)

Authors: Wende, Florian, Marsman, Martijn, Zhao, Zhengji, Kim, Jeongnim

Source: Lecture notes in computer science. 10468:107-122

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCCN602747321&indx=1&recIds=ETOCCN602747321

Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current.

Authors: de Wijs, Gilles A., Kresse, Georg, Havenith, Remco W. A., Marsman, Martijn

Source: Journal of Chemical Physics; 12/21/2021, Vol. 155 Issue 23, p1-8, 8p

Subject Terms: DENSITY functional theory, WATER currents

Reproducibility in density functional theory calculations of solids

Authors: Lejaeghere, Kurt, Bihlmayer, Gustav, Björkman, Torbjörn, Blaha, Peter, Blügel, Stefan, Blum, Volker, Caliste, Damien, Castelli, Ivano E., Clark, Stewart J., Dal Corso, Andrea, de Gironcoli, Stefano, Deutsch, Thierry, Dewhurst, John Kay, Di Marco, Igor, Draxl, Claudia, Dułak, Marcin, Eriksson, Olle, Flores-Livas, José A., Garrity, Kevin F., Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Goedecker, Stefan, Gonze, Xavier, Grånäs, Oscar, Gross, E. K. U., Gulans, Andris, Gygi, François, Hamann, D. R., Hasnip, Phil J., Holzwarth, N. A. W., Iuşan, Diana, Jochym, Dominik B., Jollet, François, Jones, Daniel, Kresse, Georg, Koepernik, Klaus, Küçükbenli, Emine, Kvashnin, Yaroslav O., Locht, Inka L. M., Lubeck, Sven, Marsman, Martijn, Marzari, Nicola, Nitzsche, Ulrike, Nordström, Lars, Ozaki, Taisuke, Paulatto, Lorenzo, Pickard, Chris J., Poelmans, Ward, Probert, Matt I. J., Refson, Keith, Richter, Manuel, Rignanese, Gian-Marco, Saha, Santanu, Scheffler, Matthias, Schlipf, Martin, Schwarz, Karlheinz, Sharma, Sangeeta, Tavazza, Francesca, Thunström, Patrik, Tkatchenko, Alexandre, Torrent, Marc, Vanderbilt, David, van Setten, Michiel J., Van Speybroeck, Veronique, Wills, John M., Yates, Jonathan R., Zhang, Guo-Xu, Cottenier, Stefaan

Source: Science, 2016 Mar . 351(6280), 1415-1415.

Access URL: http://www.jstor.org/stable/24742655

The interface of a-SiNx:H and Si: Linking the nano-scale structure to passivation quality

Authors: Lamers, Machteld, Hintzsche, Leif E., Butler, Keith T., Vullum, Per Erik, Fang, Chang-Ming, Marsman, Martijn, Jordan, Gerald, Harding, John H., Kresse, Georg, Weeber, Arthur

Source: In Solar Energy Materials and Solar Cells January 2014 120 Part A:311-316

Fast iterative interior eigensolver for millions of atoms

Authors: Jordan, Gerald, Marsman, Martijn, Kim, Yoon-Suk, Kresse, Georg

Source: In Journal of Computational Physics 20 May 2012 231(14):4836-4847

OpenMP in VASP: Threading and SIMD

Authors: Wende, Florian, Marsman, Martijn, Kim, Jeongnim, Vasilev, Fedor, Zhao, Zhengji, Steinke, Thomas

Source: International journal of quantum chemistry. 119(12)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100090613953.0x000001&indx=1&recIds=ETOCvdc_100090613953.0x000001