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Svetozar Najman
Postdoctoral researcher || Multiscale simulations | Nanomaterials
Taipei, Taiwan
Adaptable? Versatile? Hopefully, I guess. Thus far, I have been able to adapt and work in different environments, ranging from both experimental and theoretical laboratories to industrial settings. Apart from my country, I was fortunate to have had an opportunity to work in Greece and Taiwan. It allowed me to experience different cultures and, perhaps, gain a unique perspective on life.
I enjoy running simulations, although it is quite challenging. Many times I feel out of my depth, however, managed to persevere so far, even publish results in scientific journals. Also, in recent years, I had an opportunity to write the code that runs on a supercomputer. Through some painstaking writing and debugging succeeded in running Monte Carlo simulations and extracting the properties of the 2D perovskite material.
Work Experience
Postdoctoral Researcher • Research Center for Applied Sciences (RCAS), Academia Sinica, Taipei, Taiwan
March 2023 - Present
• Developed hybrid Monte Carlo code in Python programming language leveraging LAMMPS for molecular dynamics runs and energy evaluations during every trial move in 2D Ruddlesden-Popper perovskite layer exchange simulation;
- adapted the code to run both on the GPUs and CPUs, employing updated machine-learned interatomic potential based on the bispectrum descriptor, as implemented in the Spectral Neighbor Analysis Potential (SNAP),
# results from the simulations were presented at the Materials Research Society (MRS) Conference in Singapore (05-2023) and International Conference on Molecular Simulation (ICMS) in Taipei, Taiwan (10-2023);
• Performed on-the-fly Machine Learning Ab-initio Molecular Dynamics (ML-AIMD) simulations in Vienna Ab-initio Simulation Package (VASP) of lithium intercalation in anode material in Li-ion battery,
- to explore the difference in capacity between different variations of anode material (in progress);
* all calculations carried out on Taiwania I, II and III supercomputers;
* National Science and Technology Council (NSTC) postdoctoral fellowship
---
@ Computational Nanomaterials & Nanomechanics Lab
Doctoral Candidate • Research Center for Applied Sciences (RCAS), Academia Sinica, Taipei, Taiwan
August 2017 - February 2023
• Developed a Grand Canonical Monte Carlo (GCMC) 2D perovskite crystal growth simulation code in Python programming language, employing the machine-learned potential, leveraging PyLammps library as an interface to LAMMPS molecular simulation package for energy evaluations of the supercell structures during the trial moves;
• Trained the machine-learning enabled potential for butylammonium (BA) based 2D perovskite material employing the Behler-Parrinello feed-forward neural network (FFNN) method based on the Gaussian descriptor as implemented in Atomistic Machine-learning Package (AMP);
• Assembled a training set from ab-initio molecular dynamics trajectories (AIMD) including the most important inter-atomic contributions in 2D perovskite material as an input for the subsequent machine learning of the artificial neural network (ANN) force-field;
• Carried out the surface structure of low-index facets in 2D Ruddlesden-Popper material from density functional theory (DFT) calculations,
- extracted surface features revealed that low surface energies stem from hydrogen bond shortening increasing the strength of Coulomb interaction between organic cations and iodine atom;
# results presented at the WCCM ECCOMAS Conference in Paris, France (01-2021);
• DFT study of adsorption of small organic molecule on lead-free antimony-based all-inorganic perovskite,
- calculations revealed noticeably stronger affinity of O atom within the N-methylpyrrolidone (NMP) molecule to Cs atom in all-inorganic Cs3Sb2I9 perovskite compared to S atom within thiourea (TU) leading to better morphology and increased stability of the active layer of the solar cell device;
• Carried out large scale DFT study of intertwined defect in 2D layered Ruddlesden-Popper 2D perovskite material in VASP,
- extracted the band structure and density of states (DOS) of the resulting trajectories reveal shallow defects and Fermi level pinning features in the material;
* all calculations carried out on Taiwania I, II and III supercomputers;
---
@ Computational Nanomaterials & Nanomechanics Lab
Graduate Researcher • Research Center for Applied Sciences (RCAS), Academia Sinica, Taipei, Taiwan
March 2016 - July 2017
• Carried out metadynamics simulations of methylammonium lead-iodide (MAPbI3) soft crystal using DL_POLY Classic molecular dynamics simulation software;
- extracted the free energy surface (FES) and the energy barrier for crystal nucleation from amorphous phase at different temperatures;
# results including the energy barriers and critical nuclei presented at the Association of Computational Mechanics Conference (ACMT) in Tainan, Taiwan (10-2017)};
• Carried out the Temperature Accelerated Dynamics (TAD) simulations of cation defect in MAPbI3 crystal in LAMMPS Molecular Dynamics Simulator,
- results revealed different diffusion barrier and cation pathways with and without applied external electric field;
• Molecular dynamics simulations of methylammonium lead-iodide (MAPbI3) soft crystal, performed in LAMMPS molecular dynamics simulation software,
- to test the phase stability and temperature limits of the MAPbI3 interatomic potential;
* all simulations carried out on local cluster including 16 core and 12 core notes
---
@ Computational Nanomaterials & Nanomechanics Lab
Graduate Researcher • Research Center for Applied Sciences (RCAS), Academia Sinica, Taipei, Taiwan
April 2015 - February 2016
• Commenced experiments to investigate cellular responses in hypoxic environment generated by spatially controlled chemical reactions within the PDMS-based microfluidic device;
• Performed the simulation tests of the flow regime in the microfluidic device using COMSOL Multiphysics simulation package;
• Fabricated PDMS-based microfluidic devices for hypoxia study;
• Cell culture - passaging cells on daily basis;
@ Lab for Integrated Biomedical Microdevices
Graduate Researcher • Academia Sinica, Taipei, Taiwan
October 2014 - April 2015
• Lab rotation @ Molecular and Material Modeling Lab [Institute of Atomic and Molecular Sciences] (02-2015 - 04-2015),
- literature review of available classical H2O force-field models (TIP3P, TIP4P) to study phase transition in water from molecular dynamics simulations;
• Lab rotation @ Polymer Physics and Complex Fluids Group [Institute of Physics] (09-2014 - 01-2015),
- literature review of DNA in nanoconfinement from molecular dynamics simulations study,
- literature review and project proposal for polymer-based solar cell active layer material study from molecular dynamics simulations;
Software [Chemical] Engineer, Early stage researcher • Centre for Research & Technology Hellas (CERTH), Thessaloniki, Greece
October 2012 - December 2013
• Developed a polystyrene CAPE-OPEN compliant batch reactor unit operation using C# programming language,
- applied in CAPE-OPEN compliant chemical engineering process simulation packages (Aspen Plus, COCO Simulator);
• Developed an interface to a polystyrene batch reactor using Visual Basic for Applications (VBA) and Excel as a front-end for parameter input,
- presented as an intermediate working model to a chemical industry partner on the project;
• Developed a beta version of a polystyrene batch reactor stand-alone application integrating both front-end in C#, and back-end in Fortran programming language using Microsoft Visual Studio,
- facilitated a simulation of the batch reactor output based on the chosen input parameters;
* Under the 'Multimod' [Multiscale modeling] project hosted by the Aristotle University of Thessaloniki, Marie Curie fellowship
Process Engineer • MLADOST IGM, Toplicka Mala Plana, Serbia
May 2012 - October 2012
• Streamlined raw materials ratio, tunnel dryer and furnace mass/heat transfer calculations using SMath Studio (MathCAD equivalent),
- to facilitate the choice of process parameters;
• Controlled the quality of raw materials and final product on a daily basis;
• Performed a measurement of a tunnel dryer,
- for the subsequent software visualization and mathematical modelling;
Biochemical analyst • University Clinical Center Nis (Univerzitetski klinički centar Niš), Serbia
March 2012 - May 2012
• Blood serum analysis, Olympus blood analyzer operator,
- handled the blood samples, classified obtained results;
Computer Service Technician • Faculty of Medicine, University of Niš, Serbia
March 2006 - December 2006
• Desktop PC software and hardware maintenance,
- OS, application install, troubleshooting computer hardware issues and repairs;
• Desktop publishing,
- PowerPoint presentations, book chapters for the faculty PIs;
Education
National Tsing Hua University
Doctor of Philosophy (PhD); Chemistry (1st Major) & Physics (2nd Major) @ Department of Engineering and System Science • 2014 - 2023 | GPA: 94.87/100
Thesis:
- Structure and morphology of advanced stable perovskite material from multiscale molecular simulation (grade - A+)
[thesis library link --> https://hdl.handle.net/11296/kv28r7]
Mentorship:
- Guided a student toward his master thesis. During our work on the project he successfully passed the interview and was hired for the position at Taiwan Semiconductor Manufacturing Corporation (TSMC).
* Taiwan International Graduate Program (TIGP) fellowship - Nano Science and Technology Program (managed by the Institute of Physics (IoP), Academia Sinica)
Courses:
- Introduction to Nanotechnology - Advanced Nanotechnology - Advanced Physical Chemistry - Computational Materials Science - Characterization, Fabrication, and Manipulation at Nanometer Scale - Solid State Physics
IT Academy, Belgrade
Software Engineering • 2009 - 2011 | GPA: 91.1/100
Selected courses:
- Windows Forms Technologies (C# programming) - SQL database management and programming - XML technologies and web services - Programming Office Applications
University of Novi Sad, Faculty of Technology
Bachelor of Engineering (B.Eng.) & Master of Science (MSc.) [integrated study program] @ Department of Chemical Engineering • 1999 - 2011 | GPA: 7.84/10
Thesis:
- COCO simulator of steady-state processes (grade - 10)
Activities and societies:
- President of the Student Union in 2 consecutive terms
Selected courses:
- Chemistry - Thermodynamics - Physical Chemistry - Mass Transfer - Heat Transfer - Numerical Mathematics - Mathematical Modelling in Chemical Engineering
Skills
Theory & Concepts
• Materials science • Nanotechnology • Semiconductor physics • Machine learning (AMP, FFNN) • Microfluidics • Chemical
engineering (Cape-Open) • Process engineering
IT
• Python (Matplotlib, NumPy, PyLammps, Jupyter) • C# • Linux (scripting, vi, code compilation) • Office suite (MS Office, LibreOffice - text, spreadsheet, presentation)
Simulations
• Molecular dynamics (LAMMPS, DL_POLY, Metadynamics, TAD) • Metropolis Monte Carlo • Density Functional Theory (VASP, Materials Studio) • Chemical engineering (COCO Simulator, Aspen Plus, COMSOL Multiphysics)
Social & interpersonal
• Team management • Professional mentorship • Public speaking • Active listening • Teamwork • Flexibility • Patience • Empathy
Languages
• English — Professional
• Chinese — Beginner
• German — Intermediate
• French — Beginner
• Serbian — Native or Bilingual
Licenses & certifications
• Chinese Beginner 2 - Everything in HSK2 (Udemy - 02. 2024.) [link]
• Chinese Beginner 1 - Everything in HSK1 (Udemy - 02. 2019.) [link]
• Python Data Structures (Coursera - 02. 2019.) [link]
• Learn Linux in 5 Days and Level Up Your Career (Udemy - 01. 2019.) [link]
• Intro to Linux Shell Scripting (Udemy - 11. 2018.) [link]
Publications
• Machine Learning Enabled Potential for (BA)2(MA)(n−1)PbnI3n+1 2D Ruddlesden–Popper Perovskite Materials (Springer · Mar 10, 2024) [link]
• Structural and Electronic Properties of Intertwined Defect in Ruddlesden–Popper 2D Perovskites Study Using Density Functional Theory Calculations (Springer · Aug 10, 2021 ) [link]
• Surface structures and equilibrium shapes of layered 2D Ruddlesden-Popper perovskite crystals from density functional theory calculations (Elsevier · Oct 1, 2020) [link]
• Modulating Performance and Stability of Inorganic Lead-Free Perovskite Solar Cells via Lewis-Pair Mediation (ACS Publications · Jun 22, 2020) [link]
Svetozar Najman
Postdoctoral researcher || Multiscale simulations | Nanomaterials
Taipei, Taiwan
Adaptable? Versatile? Hopefully, I guess. Thus far, I have been able to adapt and work in different environments, ranging from both experimental and theoretical laboratories to industrial settings. Apart from my country, I was fortunate to have had an opportunity to work in Greece and Taiwan. It allowed me to experience different cultures and, perhaps, gain a unique perspective on life.
I enjoy running simulations, although it is quite challenging. Many times I feel out of my depth, however, managed to persevere so far, even publish results in scientific journals. Also, in recent years, I had an opportunity to write the code that runs on a supercomputer. Through some painstaking writing and debugging succeeded in running Monte Carlo simulations and extracting the properties of the 2D perovskite material.
Work Experience
Postdoctoral Researcher • Research Center for Applied Sciences (RCAS), Academia Sinica, Taipei, Taiwan
March 2023 - Present
• Developed hybrid Monte Carlo code in Python programming language leveraging LAMMPS for molecular dynamics runs and energy evaluations during every trial move in 2D Ruddlesden-Popper perovskite layer exchange simulation;
- adapted the code to run both on the GPUs and CPUs, employing updated machine-learned interatomic potential based on the bispectrum descriptor, as implemented in the Spectral Neighbor Analysis Potential (SNAP),
# results from the simulations were presented at the Materials Research Society (MRS) Conference in Singapore (05-2023) and International Conference on Molecular Simulation (ICMS) in Taipei, Taiwan (10-2023);
• Performed on-the-fly Machine Learning Ab-initio Molecular Dynamics (ML-AIMD) simulations in Vienna Ab-initio Simulation Package (VASP) of lithium intercalation in anode material in Li-ion battery,
- to explore the difference in capacity between different variations of anode material (in progress);
* all calculations carried out on Taiwania I, II and III supercomputers;
* National Science and Technology Council (NSTC) postdoctoral fellowship
---
@ Computational Nanomaterials & Nanomechanics Lab
Doctoral Candidate • Research Center for Applied Sciences (RCAS), Academia Sinica, Taipei, Taiwan
August 2017 - February 2023
• Developed a Grand Canonical Monte Carlo (GCMC) 2D perovskite crystal growth simulation code in Python programming language, employing the machine-learned potential, leveraging PyLammps library as an interface to LAMMPS molecular simulation package for energy evaluations of the supercell structures during the trial moves;
• Trained the machine-learning enabled potential for butylammonium (BA) based 2D perovskite material employing the Behler-Parrinello feed-forward neural network (FFNN) method based on the Gaussian descriptor as implemented in Atomistic Machine-learning Package (AMP);
• Assembled a training set from ab-initio molecular dynamics trajectories (AIMD) including the most important inter-atomic contributions in 2D perovskite material as an input for the subsequent machine learning of the artificial neural network (ANN) force-field;
• Carried out the surface structure of low-index facets in 2D Ruddlesden-Popper material from density functional theory (DFT) calculations,
- extracted surface features revealed that low surface energies stem from hydrogen bond shortening increasing the strength of Coulomb interaction between organic cations and iodine atom;
# results presented at the WCCM ECCOMAS Conference in Paris, France (01-2021);
• DFT study of adsorption of small organic molecule on lead-free antimony-based all-inorganic perovskite,
- calculations revealed noticeably stronger affinity of O atom within the N-methylpyrrolidone (NMP) molecule to Cs atom in all-inorganic Cs3Sb2I9 perovskite compared to S atom within thiourea (TU) leading to better morphology and increased stability of the active layer of the solar cell device;
• Carried out large scale DFT study of intertwined defect in 2D layered Ruddlesden-Popper 2D perovskite material in VASP,
- extracted the band structure and density of states (DOS) of the resulting trajectories reveal shallow defects and Fermi level pinning features in the material;
* all calculations carried out on Taiwania I, II and III supercomputers;
---
@ Computational Nanomaterials & Nanomechanics Lab
Graduate Researcher • Research Center for Applied Sciences (RCAS), Academia Sinica, Taipei, Taiwan
March 2016 - July 2017
• Carried out metadynamics simulations of methylammonium lead-iodide (MAPbI3) soft crystal using DL_POLY Classic molecular dynamics simulation software;
- extracted the free energy surface (FES) and the energy barrier for crystal nucleation from amorphous phase at different temperatures;
# results including the energy barriers and critical nuclei presented at the Association of Computational Mechanics Conference (ACMT) in Tainan, Taiwan (10-2017)};
• Carried out the Temperature Accelerated Dynamics (TAD) simulations of cation defect in MAPbI3 crystal in LAMMPS Molecular Dynamics Simulator,
- results revealed different diffusion barrier and cation pathways with and without applied external electric field;
• Molecular dynamics simulations of methylammonium lead-iodide (MAPbI3) soft crystal, performed in LAMMPS molecular dynamics simulation software,
- to test the phase stability and temperature limits of the MAPbI3 interatomic potential;
* all simulations carried out on local cluster including 16 core and 12 core notes
---
@ Computational Nanomaterials & Nanomechanics Lab
Graduate Researcher • Research Center for Applied Sciences (RCAS), Academia Sinica, Taipei, Taiwan
April 2015 - February 2016
• Commenced experiments to investigate cellular responses in hypoxic environment generated by spatially controlled chemical reactions within the PDMS-based microfluidic device;
• Performed the simulation tests of the flow regime in the microfluidic device using COMSOL Multiphysics simulation package;
• Fabricated PDMS-based microfluidic devices for hypoxia study;
• Cell culture - passaging cells on daily basis;
@ Lab for Integrated Biomedical Microdevices
Graduate Researcher • Academia Sinica, Taipei, Taiwan
October 2014 - April 2015
• Lab rotation @ Molecular and Material Modeling Lab [Institute of Atomic and Molecular Sciences] (02-2015 - 04-2015),
- literature review of available classical H2O force-field models (TIP3P, TIP4P) to study phase transition in water from molecular dynamics simulations;
• Lab rotation @ Polymer Physics and Complex Fluids Group [Institute of Physics] (09-2014 - 01-2015),
- literature review of DNA in nanoconfinement from molecular dynamics simulations study,
- literature review and project proposal for polymer-based solar cell active layer material study from molecular dynamics simulations;
Software [Chemical] Engineer, Early stage researcher • Centre for Research & Technology Hellas (CERTH), Thessaloniki, Greece
October 2012 - December 2013
• Developed a polystyrene CAPE-OPEN compliant batch reactor unit operation using C# programming language,
- applied in CAPE-OPEN compliant chemical engineering process simulation packages (Aspen Plus, COCO Simulator);
• Developed an interface to a polystyrene batch reactor using Visual Basic for Applications (VBA) and Excel as a front-end for parameter input,
- presented as an intermediate working model to a chemical industry partner on the project;
• Developed a beta version of a polystyrene batch reactor stand-alone application integrating both front-end in C#, and back-end in Fortran programming language using Microsoft Visual Studio,
- facilitated a simulation of the batch reactor output based on the chosen input parameters;
* Under the 'Multimod' [Multiscale modeling] project hosted by the Aristotle University of Thessaloniki, Marie Curie fellowship
Process Engineer • MLADOST IGM, Toplicka Mala Plana, Serbia
May 2012 - October 2012
• Streamlined raw materials ratio, tunnel dryer and furnace mass/heat transfer calculations using SMath Studio (MathCAD equivalent),
- to facilitate the choice of process parameters;
• Controlled the quality of raw materials and final product on a daily basis;
• Performed a measurement of a tunnel dryer,
- for the subsequent software visualization and mathematical modelling;
Biochemical analyst • University Clinical Center Nis (Univerzitetski klinički centar Niš), Serbia
March 2012 - May 2012
• Blood serum analysis, Olympus blood analyzer operator,
- handled the blood samples, classified obtained results;
Computer Service Technician • Faculty of Medicine, University of Niš, Serbia
March 2006 - December 2006
• Desktop PC software and hardware maintenance,
- OS, application install, troubleshooting computer hardware issues and repairs;
• Desktop publishing,
- PowerPoint presentations, book chapters for the faculty PIs;
Education
National Tsing Hua University
Doctor of Philosophy (PhD); Chemistry (1st Major) & Physics (2nd Major) @ Department of Engineering and System Science • 2014 - 2023 | GPA: 94.87/100
Thesis:
- Structure and morphology of advanced stable perovskite material from multiscale molecular simulation (grade - A+)
[thesis library link --> https://hdl.handle.net/11296/kv28r7]
Mentorship:
- Guided a student toward his master thesis. During our work on the project he successfully passed the interview and was hired for the position at Taiwan Semiconductor Manufacturing Corporation (TSMC).
* Taiwan International Graduate Program (TIGP) fellowship - Nano Science and Technology Program (managed by the Institute of Physics (IoP), Academia Sinica)
Courses:
- Introduction to Nanotechnology - Advanced Nanotechnology - Advanced Physical Chemistry - Computational Materials Science - Characterization, Fabrication, and Manipulation at Nanometer Scale - Solid State Physics
IT Academy, Belgrade
Software Engineering • 2009 - 2011 | GPA: 91.1/100
Selected courses:
- Windows Forms Technologies (C# programming) - SQL database management and programming - XML technologies and web services - Programming Office Applications
University of Novi Sad, Faculty of Technology
Bachelor of Engineering (B.Eng.) & Master of Science (MSc.) [integrated study program] @ Department of Chemical Engineering • 1999 - 2011 | GPA: 7.84/10
Thesis:
- COCO simulator of steady-state processes (grade - 10)
Activities and societies:
- President of the Student Union in 2 consecutive terms
Selected courses:
- Chemistry - Thermodynamics - Physical Chemistry - Mass Transfer - Heat Transfer - Numerical Mathematics - Mathematical Modelling in Chemical Engineering
Skills
Theory & Concepts
• Materials science • Nanotechnology • Semiconductor physics • Machine learning (AMP, FFNN) • Microfluidics • Chemical
engineering (Cape-Open) • Process engineering
IT
• Python (Matplotlib, NumPy, PyLammps, Jupyter) • C# • Linux (scripting, vi, code compilation) • Office suite (MS Office, LibreOffice - text, spreadsheet, presentation)
Simulations
• Molecular dynamics (LAMMPS, DL_POLY, Metadynamics, TAD) • Metropolis Monte Carlo • Density Functional Theory (VASP, Materials Studio) • Chemical engineering (COCO Simulator, Aspen Plus, COMSOL Multiphysics)
Social & interpersonal
• Team management • Professional mentorship • Public speaking • Active listening • Teamwork • Flexibility • Patience • Empathy
Languages
• English — Professional
• Chinese — Beginner
• German — Intermediate
• French — Beginner
• Serbian — Native or Bilingual
Licenses & certifications
• Chinese Beginner 2 - Everything in HSK2 (Udemy - 02. 2024.) [link]
• Chinese Beginner 1 - Everything in HSK1 (Udemy - 02. 2019.) [link]
• Python Data Structures (Coursera - 02. 2019.) [link]
• Learn Linux in 5 Days and Level Up Your Career (Udemy - 01. 2019.) [link]
• Intro to Linux Shell Scripting (Udemy - 11. 2018.) [link]
Publications
• Machine Learning Enabled Potential for (BA)2(MA)(n−1)PbnI3n+1 2D Ruddlesden–Popper Perovskite Materials (Springer · Mar 10, 2024) [link]
• Structural and Electronic Properties of Intertwined Defect in Ruddlesden–Popper 2D Perovskites Study Using Density Functional Theory Calculations (Springer · Aug 10, 2021 ) [link]
• Surface structures and equilibrium shapes of layered 2D Ruddlesden-Popper perovskite crystals from density functional theory calculations (Elsevier · Oct 1, 2020) [link]
• Modulating Performance and Stability of Inorganic Lead-Free Perovskite Solar Cells via Lewis-Pair Mediation (ACS Publications · Jun 22, 2020) [link]