Invited and Orals

Invited talks: Each invited talk will take 25 minutes for presentation + 5 minutes for discussion/questions.

Oral talks: Each oral talk will take 12 minutes for presentation + 3 minutes for discussion/questions.

Technical details: Power Point or PDF in a 16:9 format (1920x1200 pixels) are recommended to fully fit the 5m x 3m screen of the room.

If you wish to use a personal computer without an HDMI output, it is recommended to bring your own HDMI adapter (especially for Macs).

Room: All invited and oral presentations are in Aula Magna , the main room of Casa Convalesencia, on the first floor (if needed, elevators can be used)

Monday: June 12, 2023

Special session: Quantum transport simulators

CHAIR: Stephan Roche
15:00 15:30	TKWANT: A SOFTWARE PACKAGE FOR TIME-DEPENDENT QUANTUM TRANSPORT
	Thomas Kloss (INVITED)
	Neel Institute (France)
15:30 16:00	NEMO: FROM ESOTERIC QUANTUM THEORY TO INDUSTRIAL TRANSISTOR DESIGNS AND GLOBAL IMPACT
	Gerhard Klimeck (INVITED)
	Purdue University (USA)
16:00 16:30	LSQUANT: LINEAR SCALING QUANTUM TRANSPORT METHODOLOGIES
	Jose Hugo Garcia (INVITED)
	ICN2 (Spain)

Coffee break

17:00 17:30	MS-DFT: QUANTUM TRANSPORT FROM A MULTI-SPACE EXCITATION VIEWPOINT
	Yong-Hoon Kim (INVITED)
	KAIST (Republic of Korea)
17:30 18:00	TRANSIESTA: ADVANCED APPLICATIONS IN ELECTROCHEMISTRY AND SPINTRONICS
	Pablo Ordejón (INVITED)
	ICN2 (Spain)
18:00 18:30	QUANTUM ESPRESSO: FROM DENSITY-FUNCTIONAL THEORY TO DUAL WAVE-PARTICLE TRANSPORT AND DEVICE SIMULATION
	Michele Simoncelli (INVITED)
	University of Cambridge (UK)

19:00 IWCN Welcome reception/registration

Tuesday: June 13, 2023

8:30 Opening remarks/registration

SESSION: Quantum materials

CHAIR: Gerhard Klimeck
9:00 9:30	UNVEILING QUANTUM PHASE TRANSITION BY DISORDER AND DEFECTS IN 2D MATERIALS: JACUTINGAITE FAMILY
	Adalberto Fazzio (INVITED)
	Brazilian Center for Research in Energy and Materials (Brazil)
9:30 9:45	Haiku graphene nanoribbons with tunable topology
	Rodrigo E. Menchón(1), Pedro Brandimarte(1), Daniel Sánchez-Portal(1,2) and Aran Garcia-Lekue (1,3)
	(1) Donostia International Physics Center (DIPC), 20018 Donostia-San Sebastián, Spain (2) Centro de Física de Materiales CSIC-UPV/EHU, 20018 Donostia-San Sebastián, Spain (3) Ikerbasque, Basque Foundation for Science, 48013 Bilbao, Spain
9:45 10:00	Hot electron dynamics in graphene –a linearscaling atomistic approach
	Luis Manuel Canonico Armas, Aron W. Cummings and Stephan Roche
	Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus UAB, Bellaterra, 08193 Barcelona, Spain
10:00 10:15	Localized states, spin-polarisation and transport in graphene grain boundaries
	Aleksander Bach Lorentzen, Mads Brandbyge
	Dept. of Physics, Technical University of Denmark (DTU) DK-2800 Kongens Lyngby, Denmark
10:15 10:30	Image-Force Barrier Lowering of Contact Resistance for Two-Dimensional Materials: Direct Determination and Method of Images on a Cone Manifold
	Sarah R. Evans (1) Emeric Deylgat (1,2,3), Edward Chen (4) and William G. Vandenberghe(1)
	(1) Department of Materials Science and Engineering, The University of Texas at Dallas. (2) Department Physics, KU Leuven, (3) Imec, Kapeldreef 75, 3001 Heverlee, Belgium, (4) Corporate Research, Taiwan Semiconductor Manufacturing Company Ltd., Taiwan.
10:30 10:45	Spin-valley transport in magnetic 2D materials through multiscale simulations
	D. Soriano(1), D. Marian(2), D. K. Dubey(2), E. Cannavò(2), E. G. Marin(3), and G. Fiori(2)
	(1) Departamento de Física Aplicada, Universidad de Alicante, 03690 Alicante, Spain (2) Dipartimento di Ingegneria dell’Informazione, Università di Pisa, Via G. Caruso 16, Pisa, 16122, Italy (3) Departmento de Electrónica, Universidad de Granada, Avenida Fuente Nueva s/n, Granada, 18071, Spain

Coffee break

SESSION: Quantum electron transport

CHAIR: William Vandenberghe
11:15 11:45	TREATING NON-EQUILIBRIUM GREEN'S FUNCTIONS WITH A MONTE CARLO METHOD (INVITED)
	David K. Ferry (INVITED)
	Arizona State University (USA)
11:45 12:00	Non-Equilibrium Green’s Functions Basis in Multiband Models for Broken-Gap Antimonide-Based Tunneling Devices
	T. Sato(1,2), S. Birner(1), C. Jirauschek(2), and T. Grange(3)
	(1)nextnano GmbH, Konrad-Zuse-Platz 8, 81829 M¨unchen, Germany (2)TUM School of Computation, Information and Technology, Technical University of Munich, Hans-Piloty-Straße 1, 85748 Garching b. München, Germany (3)nextnano Lab, 12 chemin des prunelles, 38700 Corenc, France
12:00 12:15	A phenomenological method to reduce NEGF simulation from 3D to 1D for lateral translation invariant systems
	A. Martinez(1) and J.R. Barker(2)
	(1) Department of Electrical and Electronic Engineering, Swansea University, Bay Campus , UK (2) James Watt School of Engineering, University of Glasgow, Glasgow G12 8LT, UK
12:15 12:30	Delta-layer tunnel junctions in semiconductors for charge sensing
	J.P. Mendez and D. Mamaluy
	Cognitive & Emerging Computing, Sandia National Laboratories, Albuquerque, USA
12:30 12:45	A novel structure of Cooling Nano-devices: The Quantum Cascade Cooler
	G. Etesse(1), C. Salhani(2,3), X. Zhu(2), N. Cavassilas(1), F. Michelini(1) , K. Hirakawa(2,3), and M. Bescond(1,2)
	(1) Aix Marseille Université, CNRS, IM2NP UMR 7334, 133997 Marseille, France (2) Institute of Industrial Science, University of Tokyo, Japan (3) LIMMS-CNRS, IRL 2820, Tokyo, Japan
12:45 13:00	Weak values: a new paradigm to characterize nanoscale systems
	Xabier Oianguren-Asua, Carlos F. Destefani and Xavier Oriols
	Departament d’Enginyeria Electrònica, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain.

13:00 - 15:00 Stand up Lunch and poster session

SESSION: Machine Learning

CHAIR: Massimo Macucci
15:00 15:30	MACHINE LEARNING FOR MATERIALS AND DEVICE SIMULATIONS
	Alison B. Walker (INVITED)
	University of Bath (UK)
15:30 15:45	First-Principles Multiscale Modeling Enabled by Machine Learning Interatomic Potentials
	B. Mortazavi(1,2), and X. Zhuang(1,2)
	(1) Department of Mathematics and Physics, Leibniz Universität Hannover, Appelstraße 11,30167 Hannover, Germany. (2) Cluster of Excellence PhoenixD (Photonics, Optics, And Engineering–Innovation Across Disciplines), Gottfried Wilhelm Leibniz Universität Hannover, Hannover, Germany
15:45 16:00	Design of Oscillatory Neural Networks by Machine Learning Algorithms
	Tamas Rudner(1), Gyorgy Csaba(1), Wolfgang Porod(2)
	(1) Faculty of Information Technology and Bionics, Pázmány University Budapest, Hungary (2)Department of Electrical Engineering, University of Notre Dame, USA
16:00 16:15	Automatic optimization of doping profile for high performance Single-Photon Avalanche Diodes
	Rémi Helleboid(1,2), Jerôme Saint-Martin(1), Marco Pala(1), Philippe Dollfus(1), Denis Rideau(2), Gabriel Mugny(2), Isobel Nicholson(2), Jeremy Grebot(2)
	(1) C2N, Université Paris-Saclay - CNRS, Palaiseau, France (2) STMicroelectronics, Crolles, France - Edinburgh, United-Kingdom
16:15 16:30	Machine learning based analysis of collective diffusion in inorganic solid-state electrolytes
	Cibrán López Álvarez(1,2,3), Riccardo Rurali(3) and Claudio Cazorla(1,2)
	(1) Departament de Física, Universitat Politècnica de Catalunya, 08034 Barcelona, Spain, (2) Barcelona Research Center in Multiscale Science and Egineering, Universitat Politècnica de Catalunya, 08019 Barcelona, Spain (3) Institut de Ciencia de Materials de Barcelona, ICMAB–CSIC, Campus UAB, 08193 Bellaterra, Spain

Coffee break

SESSION: Growth and interface processes

CHAIR: Wolfgang Porod
17:00 17:30	PROCESS SIMULATION IN MICRO- AND NANO-ELECTRONICS
	Lado Filipovic (INVITED)
	Institute for Microelectronics (Austria)
17:30 17:45	An Efficient Atomistic Method for Micro-Scale Film Growth from the Vapor Phase
	E.E. Lorenz(1,2) and J. Schuster(1)
	(1) Fraunhofer Institute for Electronic Nanosystems, Technologie-Campus 3, 09126 Chemnitz, Germany (2) Center for Microtechnologies, Chemnitz University of Technology, 09126 Chemnitz, Germany
17:45 18:00	Interfacial and structural characterization of polymer - electrolyte systems using classical Molecular Dynamics
	M.A. Salvador(1), Elena Degoli(2), Alice Ruini(1) and Rita Magri(2)
	(1) Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, MO, Italy (2)Dipartimento di Scienze e Metodi dell'Ingegneria, Università di Modena e Reggio Emilia, RE, Italy
18:00 18:15	3D Multi-Level-Set Simulation of Bottom Dielectric Isolation Process for Forksheet FETs
	In Ki Kim and Sung-Min Hong
	School of Electirical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Gwangju, Cheomdangwagiro-123, South Korea
18:15 18:30	Theory of Electric Enthalpy of Formation in Electrified Interface
	Ryong-Gyu Lee, Juho Lee, Hyeonwoo Yeo and Yong-Hoon Kim
	School of Electrical Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Korea

Wednesday: June 14, 2023

SESSION: Thermal transport and dissipation

CHAIR: Hans Kosina
9:00 9:30	AB-INITIO THERMAL TRANSPORT CALCULATIONS FOR CRYSTALS AND NANOSTRUCTURES BASED ON THE BOLTZMANN TRANSPORT EQUATION
	Jesus Carrete (INVITED)
	TU Wien (Austria)
9:30 9:45	Full Band Monte Carlo simulation of transient and stationary thermal transport in GaAs porous nanostructures based on ab initio calculation
	Junbum Park(1), Lorenzo Paulatto(2), Marco Pala(1), and Jerome Saint-Martin(1)
	(1)C2N, Université Paris-Saclay, CNRS, 91120, Palaiseau, France (2) IMPMC, Sorbonne Université, CNRS, 75252, Paris, France
9:45 10:00	BTE-Barna: first-principles thermal simulation of devices based on 2D materials
	M. Raya-Morenoz(1), X. Cartoixà(2) and J. Carrete(3)
	(1) Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain (2)Departament d’Enginyeria Electrònica, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain (3) Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria
10:00 10:15	Dynamics of Long-Wavelength Phonons Near Boundaries and Interfaces in Nanomaterials
	L. Avazpour, M.K. Eryilmaz, and I. Knezevic
	Department of Electrical and Computer Engineering, University of Wisconsin – Madison Madison, WI 53706 USA
10:15 10:30	Strong anharmonicity at the origin of anomalous thermal conductivity in Cs2NaYbCl6
	Antonio Cappai, Claudio Meli, Francesco Quochi, Michele Saba, Daniela Marongiu and Luciano Colombo
	Dipartimento di Fisica, Università di Cagliari, Italy
10:30 10:45	Temperature-induced boomerang effect of electron flow in semiconductor heterostructures
	C. Belabbas(1), A. Crépieux(2), N. Cavassilas(1), F. Michelini1, X. Zhu(3), C. Salhani(3,4), G. Etesse(1), K. Hirakawa(3, 4, 5) and M. Bescond (1,3)
	(1) IM2NP UMR-CNRS, Aix Marseille Université, Université de Toulon, Marseille, France. (2) Aix Marseille Univ, Université de Toulon, CNRS, CPT, Marseille, France (3) Institute of Industrial Science, University of Tokyo, Japan, (4) LIMMS-CNRS, IRL 2820, Tokyo, Japan

Coffee break

SESSION: Semiclassical electron transport

CHAIR: Dragica Vasileska
11:15 11:45	IMPACTS OF BAND STRUCTURES AND SCATTERING PROCESSES ON HIGH-FIELD CARRIER TRANSPORT IN WIDE BANDGAP SEMICONDUCTORS
	Nobuya Mori (INVITED)
	Osaka University (Japan)
11:45 12:00	Effect of Electron-Electron Scattering on the Energy Distribution in Semiconductor Devices
	Hans Kosina and Josef Gull
	Institute for Microelectronics, TU Wien, Gußhausstraße 27–29, 1040 Wien, Austria
12:00 12:15	Efficient ab initio electronic transport methods
	Z. Li, P. Graziosi(2) and N. Neophytou(1)
	(2)School of Engineering, University of Warwick, Coventry, CV4 7AL, UK (2)CNR-Bologna, Italy
12:15 12:30	Modelling of Schottky-Barrier Diodes Operating under Strong Reverse-Bias Conditions
	B. Orfao, B. G. Vasallo, S. Pérez, J. Mateos, and T. González
	Dpto. de Física Aplicada and USAL-NANOLAB, Universidad de Salamanca, 37008 Salamanca, Spain
12:30 12:45	Influence of Deformation Potential Scattering on Impact Ionization in Ultra-Wide Bandgap Materials
	J. Shoemaker, R. Vatan, T. Biswas, A. Singh, M. Saraniti, S.M. Goodnick
	Arizona State University, Tempe, AZ, USA
12:45 13:00	Upper Valley and Degeneracy Interplay on the Mobility of Transition Metal Dichalcogenides: Insights from Monte Carlo Simulation
	José M. Iglesias(1), Karol Kalna(2), Raúl Rengel(3) and Elena Pascual(3)
	(1) Department of Applied Mathematics, University of Salamanca, 37008 Salamanca, Spain (2) Nanoelectronic Devices Computational Group, Faculty of Science & Engineering, Swansea University, Swansea SA1 8EN, Wales, United Kingdom (3) Department of Applied Physics, University of Salamanca, 37008 Salamanca, Spain

13:00 - 15:00 Stand up Lunch and poster session

SESSION: Advanced nanoelectronics

CHAIR: Tomás González
15:00 15:30	WHERE IS SEMICONDUCTOR TECHNOLOGY HEADING? A VIEW FROM THE INDUSTRY AND IMPLICATIONS ON COMPUTATIONAL NANOTECHNOLOGY
	Carlos H. Diaz (INVITED)
	Senior Director in R&D (TSMC)
15:30 15:45	Nanowire transport and edge passivation
	P. Blaise(1), T. Kubis(2), E. Guichard(1)
	(1) Silvaco Inc., Santa Clara, CA 95054, USA and Montbonnot-Saint-Martin, 38330, FRANCE (2) School of Electrical and Computer Engineering, Purdue University, West Lafayette, IN 47907, USA
15:45 16:00	Modeling Self-Heating Effects in 28 nm Technology Node Fully-Depleted SOI Devices
	Z. Wang(1), D. Vasileska(1), C.S. Soares(2), G.I. Wirth(2), M.A. Pavanello(3) and M. Povolotskyi(4)
	(1)Arizona State University, Tempe, AZ, USA (2)UFRGS, Porto Alegre, Brazil (3)Centro Universitario FEI, Sao Bernardo do Campo, Brazil (4) Jacobs, Hanover, MD, USA
16:00 16:15	Closing the “10-100 eV Gap” for Electron Thermalization in GaN Devices from First Principles
	Dallin O. Nielsen(1), Chris G. Van de Walle(2), Sokrates T. Pantelides(3,4), Ronald D. Schrimpf(4), Daniel M. Fleetwood(4), and Massimo V. Fischetti(1)
	(1)Department of Materials Science and Engineering, University of Texas at Dallas (2)Materials Department, University of California, Santa Barbara (3)Department of Physics and Astronomy, Vanderbilt University (4)Department of Electrical and Computer Engineering, Vanderbilt University
16:15 16:30	3D Quantum Corrected Monte Carlo Simulation of n-FinFETs
	C. S. Soares(1), G. F. Furtado(2), A. C. J. Rossetto(3), G. I. Wirth, D. Vasileska(4).
	(1)Programa de Pós-Graduação em Microeletrônica Universidade Federal do Rio Grande do Sul Porto Alegre, Brazil. (2)Silvaco, Porto Alegre, RS, Brazil. (3)Centro de Desenvolvimento Tecnológico Universidade Federal de Pelotas Pelotas, Brazil (4)Department of Electrical Engineering Arizona State University Tempe, USA

Coffee break

SESSION: Quantum electron transport II

CHAIR: Marc Bescond
17:00 17:15	Edge-states interferometers in graphene nanoribbons: a time-dependent modeling
	G. Forghieri(1), P.Bordone(1), and A. Bertoni(2)
	(1) Università di Modena e Reggio Emilia, via Campi, 213/A, Modena, Italy (2) Istituto Nanoscienze - CNR, Modena, Italy
17:15 17:30	A Coupled Electrostatic - Quantum Transport Framework for Exascale Systems
	S. S. Sawant(1), F. Léonard(2), J. Yao(1), and A. Nonaka(1)
	(1) Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA (2)Sandia National Laboratories, Livermore, California, 94550, USA
17:30 17:45	Acoustic phonon modulation of terahertz quantum cascade lasers
	A. Demic (1), A. Valavanis(1), J. Bailey(2), P. Dean(1), L. H. Li(1), A. G. Davies(1), E. H. Linfield(1), P. Harrison(3), J. E. Cunningham(1), A. Kent(2)
	(1) School of Electronic and Electrical Engineering, University of Leeds, Leeds LS2 9JT, UK (2)School of Physics and Astronomy, University of Nottingham, Nottingham NG7 2RD, UK (3) School of Computing and Engineering, University of Huddersfield, Huddersfield HD1 3DH, UK
17:45 18:00	Simulation of Single-Electron Shuttling for Spin-Qubit Transport in a SiGe Quantum Bus
	L. Ermoneit(1), B. Schmidt(1), J. Fuhrmann(1), T. Koprucki(1), L. R. Schreiber(2), and M. Kantner(2)
	(1)Weierstrass Institute for Applied Analysis and Stochastics, Mohrenstr. 39, 10117 Berlin, Germany (2)ARA-FIT Institute for Quantum Information, Forschungszentrum Jülich GmbH and Institute of Physics, RWTH Aachen University, Otto-Blumenthal-Str., 52074 Aachen, Germany
18:00 18:15	Coherent Wigner Dynamics of a Superposition State in a Tunable Barrier Quantum Dot
	M. Ballicchia, M. Nedjalkov, and J. Weinbub
	Institute for Microelectronics, TU Wien, Gußhausstraße 27–29, 1040 Wien, Austria
18:15 18:30	Incorporation of the Tight Binding Hamiltonian into Quantum Liouville-type Equations
	A. Abdi, M. Pech, and D. Schulz
	Chair for High Frequency Techniques, TU Dortmund, Friedrich-W¨ohler-Weg 4, 44227 Dortmund, Germany

Thursday: June 15, 2023

SESSION: Engineered nanomaterials and nanostructures

CHAIR: Tillmann Kubis
9:00 9:30	MULTISCALE MODELLING AND COMPUTATIONAL SPECTROSCOPY
	Kersti Hermansson (INVITED)
	Uppsala University (Sweden)
9:30 9:45	Solving Kohn-Sham Equations of Heterobilayer Systems Beyond 1000 Atoms: Twist Angle-dependent Piezoelectricity
	Han-Wei Hsiao, Namita Narendra, and Tillmann Kubis
	Elmore Family School of Electrical and Computer Engineering, Purdue University, West Lafayette, IN, USA
9:45 10:00	Anomalous transient blue-shift in the internal stretch mode of CO on Pd(111)
	Raul Bombín (1,2,3), Alberto S. Muzas (2), Dino Novko (4), J. Iñaki Juaristi (1,2,5) and Maite Alducin (1,5)
	(1) Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Donostia-San Sebastián, Spain (2) Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Químicas (UPV/EHU), Donostia-San Sebastián, Spain (3) Departament de Física, Universitat Politecnica de Catalunya, Barcelona, Spain (4) Institute of Physics, Zagreb, Croatia (5) Donostia International Physics Center (DIPC), Donostia-San Sebastián, Spain
10:00 10:15	Ab initio calculation of mobility degradation caused by Si-vacancies in SiC/SiO2 channels
	Colin Kälin, Mathieu Luisier
	Integrated Systems Laboratory, ETH Zürich, Switzerland
10:15 10:30	Modelling the electrical conductivity of carbon nanotube films
	T.R. Durrant (1,2), D.Z. Gao (2), Y. Giret (2) and A.L. Shluger (1)
	(1) Department of Physics and Astronomy, University College London. Gower Street, London WC1E 6BT, UK (2) Nanolayers Research Computing Ltd.1 Granville Court, Granville Road, London N12 0HL, UK
10:30 10:45	Electric fields for tuning molecular orientation in TPD-modified glasses
	Marta Rodríguez-López(1), Antonio, Cappai(2), Claudio Melis(2), Luciano Colombo(2), Javier Rodríguez-Viejo(1), Marta Gonzalez-Silveira(1).
	(1) Group of Thermal properties of Nanoscale Materials (GTNaM), Universitat Autònoma de Barcelona (UAB) & Catalan Institute of Nanoscience and Nanotechnology (ICN2), Barcelona, Spain. (2) Dipartimento di Fisica, Università di Cagliari, Cittadella Universitaria, Monserrato (Ca), Italy.

Coffee break

SESSION: 2D materials and devices

CHAIR: Karol Kalna
11:15 11:30	Shot noise in disordered graphene samples
	P. Marconcini (1), D. Logoteta(2) and M. Macucci(1)
	(1) Dipartimento di Ingegneria dell’Informazione, Università di Pisa, Via Caruso 16, 56122 Pisa, Italy (2) Dipartimento di Ingegneria dell’Informazione, Elettronica e Telecomunicazioni (DIET), Università di Roma La Sapienza, via Eudossiana 18, 00184 Roma
11:30 11:45	Engineering of Charge Current Flow in Nanoporous Graphenes
	I. Alcón(1), A. Cummings(1) and S. Roche(1,2)
	(1)Catalan Institute of Nanoscience and Nanotechnology (ICN2), Campus UAB, Bellaterra, 08193 Barcelona, Spain (2)ICREA, Institució Catalana de Recerca i Estudis Avançats, 08070 Barcelona, Spain
11:45 12:00	Recombination Time in Drift-Diffusion Models of Graphene Field-Effect Transistors
	Pedro C. Feijoo (1,2), Ferney A. Chaves(2) and David Jiménez(2)
	(1) Departamento de Matemática Aplicada a la Ingenería Industrial, C/José Gutiérrez Abascal 2, 28006 Madrid, Universidad Politécnica de Madrid (2) Departament d’Enginyeria Electrònica, C/ de les Sitges s/n, 08193 Cerdanyola del Vallès (Barcelona), Universitat Autònoma de Barcelona, Spain
12:00 12:15	Numerical simulation of terahertz carrier dynamics in monolayer MoS2
	Shuva Mitra, Laleh Avazpour, and Irena Knezevic
	Department of Electrical and Computer Engineering University of Wisconsin-Madison, Madison, WI 53706, USA
12:15 12:30	Quantum Transport Study of Metal-TMD Contacts: Role of the Dielectric Environment
	Pranay Kumar Reddy Baikadi(1), Peter Reyntjens(1,2), Maarten L. Van de Put(2) and William G. Vandenberghe(1)
	(1)Department of Materials Science and Engineering, The University of Texas, Dallas, TX, USA (2)Department of Material Engineering, KU Leuven, Belgium
12:30 12:45	Electrothermal Properties of 2D Materials
	S. Klein(1), Z. Aksamija(2)
	(1) University of Massachusetts, Amherst, MA, USA, (2) University of Utah, Salt Lake City, UT, USA
12:45 13:00	First-principles study of water molecules at the electrified graphene surface
	Hyeonwoo Yeo, Juho Lee, Ryong Gyu Lee, Seunghyun Yu, and Yong-Hoon Kim
	School of Electrical Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Korea

13:00 - 15:00 Stand up Lunch and poster session

SPECIAL SESSION: Special session in honor of David K. Ferry

CHAIR: Stephen Goodnick
15:00 15:15	Wigner Transport in Magnetic Fields
	M. Ballicchia, C. Etl, M. Nedjalkov, and J. Weinbub
	Institute for Microelectronics, TU Wien, Gußhausstraße 27–29, 1040 Wien, Austria
15:15 15:30	Kirchhoff Coupling Generates ATP, the Chemical Energy of Life
	Robert Eisenberg
	Illinois Institute of Technology, Rush University, University of Illinois, Chicago IL USA
15:30 16:15	50 Years in the Semiconductor Underground: A Retrospective
	Stephen Goodnick (1) , Paolo Lugli (2), Dragica Vasileska (3), Irena Knezevic (4), and Wolfgang Porod (5)
	(1)Arizona State University (USA), (2)University of Bolzano (Italy), (3) Arizona State University (USA), (4) University of Wisconsin-Madison (USA) and (5) Notre Dame University (USA)

18:00 - 20:00 Visit to Barcelona

20:00 Gala dinner

Friday June 16, 2023

SESSION: Neuromorphic computing

CHAIR: Carlo Jacoboni
9:00 9:30	MEMRISTORS WITH THOUSANDS OF CONDUCTANCE LEVELS FOR ANALOG COMPUTING
	J. Joshua Yang (INVITED)
	Future of Computing InstituteUniversity of Southern California (USA)
9:30 9:45	Probabilistic modeling of resistive switching in emerging ReRAM cells
	Y. V. Pershin(1) and V. A. Slipko(2)
	(1)Department of Physics and Astronomy, University of South Carolina, Columbia, SC 29208, USA (2) Institute of Physics, Opole University, Opole 45-052
9:45 10:00	Compact modeling of memristors for neuromorphic circuit simulation
	F. Aguirre, J. Suñé and E. Miranda
	Departament d’Enginyeria Electrònica. Universitat Autònoma de Barcelona Campus de Bellaterra, 08193-Bellaterra (SPAIN)
10:00 10:15	Molecular dynamics simulation of the full operation cycle of a HfO2-based RRAM cell
	X. Cartoixà(1) , M. L. Urquiza(1,2), Md M. Islam(3), A. C. T. van Duin(4), and A. Strachan(5)
	(1) Departament d’Enginyeria Electrònica, Universitat Autònoma de Barcelona, 08193 Bellaterra (Barcelona), Spain, (2) Laboratoire des Solides Irradiés, École Polytechnique, Institut Polytechnique de Paris, Paris, France (3) Department of Mechanical Engineering, Wayne State University, Detroit, Michigan 48202, USA (4)Department of Mechanical Engineering, Pennsylvania State University, 240 Research East Building, University Park Pennsylvania 16802, USA (5) School of Materials Engineering, Purdue University, West Lafayette, Indiana 47907 USA
10:15 10:30	Multiscale Modelling of Dielectric Breakdown in Amorphous HfO2
	Jack Strand(1,2) and Alexander Shluger(1)
	(1)Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK (2)Nanolayers Research Computing Ltd, 1 Granville Court, Granville Road, London, England, N12 0HL
10:30 10:45	Termination-Dependence of Resistive Switching in SrTiO3-based Valence Change Memory
	M. Mladenovic, M. Kaniselvan, C. Weilenmann, A. Emboras, and M. Luisier
	Integrated Systems Laboratory, ETH Zürich, Gloriastrasse 35, 8092, Zürich, Switzerland
10:45 11:00	Temperature-Dependent Electric Switching of Chalcogenide Memories Below the ns Limit
	R. Brunetti, M. Rudan, and C. Jacoboni
	FIM Department, University of Modena and Reggio Emilia, Modena, Italy, DEI Department, University of Bologna, Bologna, Italy

Coffee break

SESSION: Electrons under electromagnetic fields

CHAIR: Irena Knezevic
11:30 12:00	QUANTUM PHOTODETECTORS
	Francois Léonard (INVITED)
	Sandia National Laboratories (USA)
12:00 12:15	Impact of hBN-encapsulation on light absorption in 2D-TMD-based photodetectors
	A. A. Díaz-Burgos, A. Toral-López, J. Cuesta, E.G. Marín, F. Pasadas, F.G. Ruiz, A. Godoy
	Departamento de Electrónica y Tecnología de Computadores, Universidad de Granada, Granada, Spain
12:15 12:30	Dual-Potential Finite-Difference Method for Electrodynamics Within Multiphysics Solvers
	S. W. Belling, L. Avazpour and I. Knezevic
	Department of Electrical and Computer Engineering, University of Wisconsin – Madison Madison, WI 53706 USA
12:30 12:45	Polaritonic features in the THz displacement current through RTDs in microcavities
	C. F. Destefani(1), M. Villani(1), X. Cartoixà(1), M. Feiginov(2), and X. Oriols(1)
	(1)Department of Electronic Engineering, Universitat Autònoma de Barcelona, Spain (2)Department of Electrical Engineering and Information Technology, Technische Universitat Wien, Austria
12:45 13:00	Switching Performance of Mo-based pMTJ and dsMTJ structures
	B.Pruckner(1) S.Fiorentini(1), N.Jorstad(2), T.Hadamek(1), S.Selberherr(2), W.Goes(3), and V.Sverdlov(1,2)
	(1) Christian Doppler Laboratory for Nonvolatile Magnetoresistive Memory and Logic at the (2) Institute for Microelectronics, TU Wien, Gußhausstraße 27–29, A-1040 Wien, Austria (3) Silvaco Europe, Cambridge, United Kingdom
13:00 13:15	Deterministic Approach for Skyrmionic Dynamics at Non-zero Temperatures
	C. Navau, J. Castell-Queralt, L. Gonzalez-Gómez, N. Del-Valle
	Departament de Física, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Catalonia, Spain

International Workshop on Computational Nanotechnology

June 12th - 16th 2023 Barcelona (Spain)

Invited and Orals

Monday: June 12, 2023

Special session: Quantum transport simulators

CHAIR: Stephan Roche

15:00 15:30

TKWANT: A SOFTWARE PACKAGE FOR TIME-DEPENDENT QUANTUM TRANSPORT

Thomas Kloss (INVITED)

15:30 16:00

NEMO: FROM ESOTERIC QUANTUM THEORY TO INDUSTRIAL TRANSISTOR DESIGNS AND GLOBAL IMPACT

Gerhard Klimeck (INVITED)

16:00 16:30

LSQUANT: LINEAR SCALING QUANTUM TRANSPORT METHODOLOGIES

Jose Hugo Garcia (INVITED)

Coffee break

17:00 17:30

MS-DFT: QUANTUM TRANSPORT FROM A MULTI-SPACE EXCITATION VIEWPOINT

Yong-Hoon Kim (INVITED)

17:30 18:00

TRANSIESTA: ADVANCED APPLICATIONS IN ELECTROCHEMISTRY AND SPINTRONICS

Pablo Ordejón (INVITED)

18:00 18:30

QUANTUM ESPRESSO: FROM DENSITY-FUNCTIONAL THEORY TO DUAL WAVE-PARTICLE TRANSPORT AND DEVICE SIMULATION

Michele Simoncelli (INVITED)

19:00 IWCN Welcome reception/registration

Tuesday: June 13, 2023

8:30 Opening remarks/registration

SESSION: Quantum materials

CHAIR: Gerhard Klimeck

9:00 9:30

UNVEILING QUANTUM PHASE TRANSITION BY DISORDER AND DEFECTS IN 2D MATERIALS: JACUTINGAITE FAMILY

Adalberto Fazzio (INVITED)

9:30 9:45

Haiku graphene nanoribbons with tunable topology

Rodrigo E. Menchón(1), Pedro Brandimarte(1), Daniel Sánchez-Portal(1,2) and Aran Garcia-Lekue (1,3)

9:45 10:00

Hot electron dynamics in graphene –a linearscaling atomistic approach

Luis Manuel Canonico Armas, Aron W. Cummings and Stephan Roche

10:00 10:15

Localized states, spin-polarisation and transport in graphene grain boundaries

Aleksander Bach Lorentzen, Mads Brandbyge

10:15 10:30

Image-Force Barrier Lowering of Contact Resistance for Two-Dimensional Materials: Direct Determination and Method of Images on a Cone Manifold

Sarah R. Evans (1) Emeric Deylgat (1,2,3), Edward Chen (4) and William G. Vandenberghe(1)

10:30 10:45

Spin-valley transport in magnetic 2D materials through multiscale simulations

D. Soriano(1), D. Marian(2), D. K. Dubey(2), E. Cannavò(2), E. G. Marin(3), and G. Fiori(2)

Coffee break

SESSION: Quantum electron transport

CHAIR: William Vandenberghe

11:15 11:45

TREATING NON-EQUILIBRIUM GREEN'S FUNCTIONS WITH A MONTE CARLO METHOD (INVITED)

David K. Ferry (INVITED)

11:45 12:00

Non-Equilibrium Green’s Functions Basis in Multiband Models for Broken-Gap Antimonide-Based Tunneling Devices

T. Sato(1,2), S. Birner(1), C. Jirauschek(2), and T. Grange(3)

12:00 12:15

A phenomenological method to reduce NEGF simulation from 3D to 1D for lateral translation invariant systems

A. Martinez(1) and J.R. Barker(2)

12:15 12:30

Delta-layer tunnel junctions in semiconductors for charge sensing

J.P. Mendez and D. Mamaluy

12:30 12:45

A novel structure of Cooling Nano-devices: The Quantum Cascade Cooler

G. Etesse(1), C. Salhani(2,3), X. Zhu(2), N. Cavassilas(1), F. Michelini(1) , K. Hirakawa(2,3), and M. Bescond(1,2)

12:45 13:00

Weak values: a new paradigm to characterize nanoscale systems

Xabier Oianguren-Asua, Carlos F. Destefani and Xavier Oriols

13:00 - 15:00 Stand up Lunch and poster session

SESSION: Machine Learning

CHAIR: Massimo Macucci

15:00 15:30

MACHINE LEARNING FOR MATERIALS AND DEVICE SIMULATIONS

Alison B. Walker (INVITED)

15:30 15:45

First-Principles Multiscale Modeling Enabled by Machine Learning Interatomic Potentials

B. Mortazavi(1,2), and X. Zhuang(1,2)

15:45 16:00

Design of Oscillatory Neural Networks by Machine Learning Algorithms

June 12^th - 16^th 2023 Barcelona (Spain)