Ilkka Kylänpää

Research output

Research output per year 2006 2009 2011 2015 2016 2017 2018 2020

• 29 Article
• 12 Conference contribution
• 11 Abstract
• 1 Doctoral thesis

Research output per year

Research output per year

Search results

• 2020

  Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric VO₂

  Ganesh, P., Lechermann, F., Kylänpää, I., Krogel, J. T., Kent, P. R. C. & Heinonen, O., 23 Apr 2020, In: Physical Review B. 101, 15, 9 p., 155129.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Non-stoichiometric 100%
  • Metal-insulator Transition 100%
  • Bad Metal 100%
  • Metal Insulator Transition 100%
  • Density 100%
  19 Citations (Scopus)

  11 Downloads (Pure)

• Metal–insulator transition tuned by oxygen vacancy migration across TiO₂/VO₂ interface

  Lu, Q., Sohn, C., Hu, G., Gao, X., Chisholm, M. F., Kylänpää, I., Krogel, J. T., Kent, P. R. C., Heinonen, O., Ganesh, P. & Lee, H. N., 29 Oct 2020, In: Scientific Reports. 10, 1, 7 p., 18554.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Rutile 100%
  • Metal-insulator Transition 100%
  • Oxygen Vacancy Migration 100%
  • Titanium Dioxide 100%
  • Oxygen Vacancy 100%
  30 Citations (Scopus)

  5 Downloads (Pure)

• QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

  Kent, P. R. C., Annaberdiyev, A., Benali, A., Bennett, M. C., Borda, E. J. L., Doak, P., Hao, H., Jordan, K. D., Krogel, J. T., Kylänpää, I., Lee, J., Luo, Y., Malone, F. D., Melton, C. A., Mitas, L., Morales, M. A., Neuscamman, E., Reboredo, F. A., Rubenstein, B. & Saritas, K. & 4 others, Upadhyay, S., Wang, G., Zhang, S. & Zhao, L., 4 May 2020, In: Journal of Chemical Physics. 152, 17, 20 p., 174105.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Development Application 100%
  • Real Space 100%
  • Variational Quantum Monte Carlo 100%
  • Quantum Monte Carlo 100%
  • Auxiliary Field 100%
  88 Citations (Scopus)

  90 Downloads (Pure)
• 2019

  Compton profile of VO2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal

  Kylänpää, I., Luo, Y., Heinonen, O., Kent, P. R. C. & Krogel, J. T., 26 Feb 2019, In: Physical Review B - Condensed Matter and Materials Physics. 99, 7, 075154.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Liquid Metal 100%
  • Compton Profile 100%
  • Metal-insulator Transition 100%
  • Non-Fermi Liquid 100%
  • Fermi Liquid 100%
  7 Citations (Scopus)

  11 Downloads (Pure)

• Real-time response from imaginary-time simulation: Hacking quantum statistics with path-integral Monte Carlo

  Tiihonen, J., Kylänpää, I. & Rantala, T. T., 5 Mar 2019.

  Research output: Other conference contribution › Abstract › Scientific

  • Time-dependent Simulation 100%
  • Path Integral Monte Carlo 100%
  • Quantum Statistics 100%
  • Imaginary Time 100%
  • Time Response 100%
• 2018

  Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo

  Tiihonen, J., Kylänpää, I. & Rantala, T. T., 2 Oct 2018, In: Journal of Chemical Theory and Computation. 14, 11, p. 5750-5763 14 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Path Integral Monte Carlo 100%
  • Van Der Waals Coefficients 100%
  • Dynamic Polarizability 100%
  • Multipole 100%
  • Path Integral 100%
  4 Citations (Scopus)

  25 Downloads (Pure)

• Dynamic polarizabilities from imaginary-time Quantum Monte Carlo calculations

  Tiihonen, J., Kylänpää, I. & Rantala, T., 22 Mar 2018.

  Research output: Other conference contribution › Abstract › Scientific

• QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

  Jeongnim, K., Baczewski, A. D., Beaudet, T. D., Benali, A., Bennett, M. C., Berrill, M. A., Blunt, N. S., Landinez Borda, E. J., Casula, M., Ceperley, D. M., Chiesa, S., Clark, B. K., Clay III, R. C., Delaney, K. T., Dewing, M., Esler, K. P., Hao, H., Heinonen, O., Kent, P. R. C. & Krogel, J. T. & 28 others, Kylänpää, I., Li, Y. W., Lopez, M. G., Luo, Y., Malone, F. D., Martin, R. M., Mathuriya, A., McMinis, J., Melton, C. A., Mitas, L., Morales, M. A., Neuscamman, E., Parker, W. D., Flores, S. D. P., Romero, N. A., Rubenstein, B. M., Shea, J. A. R., Shin, H., Shulenburger, L., Tillack, A. F., Townsend, J. P., Tubman, N. M., Van Der Goetz, B., Vincent, J. E., Yang, D. C., Yang, Y., Zhang, S. & Zhao, L., 2018, In: Journal of Physics: Condensed Matter. 30, 195901.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Quantum Monte Carlo 100%
  • Electronic Structure of Solids 100%
  • QMCPACK 100%
  • Electronic Structure of Atoms & Molecules 100%
  • Electronic State 100%
  226 Citations (Scopus)

• Simulating dynamic molecular polarizabilities at finite temperature with path-integral Monte Carlo

  Tiihonen, J., Kylänpää, I. & Rantala, T., 28 May 2018.

  Research output: Other conference contribution › Abstract › Scientific

• Simulating dynamic molecular polarizabilities at finite temperature with path-integral Monte Carlo

  Tiihonen, J., Kylänpää, I. T. & Rantala, T. T., 25 Jun 2018.

  Research output: Other conference contribution › Abstract › Scientific
• 2017

  Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

  Kylänpää, I., Balachandran, J., Ganesh, P., Heinonen, O., Kent, P. R. C. & Krogel, J. T., 27 Nov 2017, In: Physical Review Materials. 1, 6, 9 p., 065408.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Electron Density 100%
  • Vanadium Dioxide 100%
  • Electron Correlation 100%
  • Energetics 100%
  • Density 100%
  47 Citations (Scopus)

• Computing thermal effects on nonlinear optical properties of small atoms

  Tiihonen, J., Kylänpää, I. & Rantala, T., 23 Mar 2017.

  Research output: Other conference contribution › Abstract › Scientific

  • Nonlinear Optical Properties 100%
  • Hyperpolarizability 100%
  • Thermal Effect 100%
  • Nonlinear Optical Property 100%
  • Anisotropy 100%

• Numerical path integral solution to strong Coulomb correlation in one dimensional Hooke’s atom

  Ruokosenmäki, I., Gholizade, H., Kylänpää, I. & Rantala, T. T., Jan 2017, In: Computer Physics Communications. 210, p. 45-53 9 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Hooke's Atom 100%
  • Diffusion Monte Carlo 100%
  • Path Integral Solution 100%
  • Coulomb Correlations 100%
  • Time Domain 100%
  3 Citations (Scopus)

  10 Downloads (Pure)

• Optical properties of half oblate spheroidal semiconductor quantum dots

  Gholizadehkalkhoran, H., Tiihonen, J., Kylänpää, I. T., Rantala, T. T., Schramm, A., Hakkarainen, T., Guina, M. & Lupo, D., 22 Mar 2017.

  Research output: Other conference contribution › Abstract › Scientific

• Path integral Monte Carlo benchmarks for two-dimensional quantum dots

  Kylänpää, I. & Räsänen, E., 30 Nov 2017, In: Physical Review B. 96, 20, 205445.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Two Dimensional 100%
  • Quantum Dots 100%
  • Path Integral Monte Carlo 100%
  • Path Integral 100%
  • Quantum Dot 100%
  9 Citations (Scopus)

  58 Downloads (Pure)

• Quantum Monte Carlo methods from ground state to thermal equilibrium and real- time propagation of electronic structure

  Tiihonen, J. M. S., Ruokosenmäki, I. S., Kylänpää, I. T. & Rantala, T. T., 22 Mar 2017.

  Research output: Other conference contribution › Abstract › Scientific

• Static field-gradient polarizabilities of small atoms and molecules at finite temperature

  Tiihonen, J., Kylänpää, I. & Rantala, T. T., 28 Nov 2017, In: Journal of Chemical Physics. 147, 20, 204101.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Static Electric Field 100%
  • Polarizability 100%
  • Finite Temperature 100%
  • Field Gradient 100%
  • Finite-Temperature 100%
  4 Citations (Scopus)

  8 Downloads (Pure)

• Universal scaling relations for the energies of many-electron Hooke atoms

  Odriazola, A., Solanpää, J., Kylänpää, I., González, A. & Räsänen, E., 19 Apr 2017, In: Physical Review A. 95, 4, 042511.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Hooke's Atom 100%
  • Coulomb 100%
  • Universal Scaling 100%
  • Scaling Relations 100%
  • Universal Function 100%
  2 Citations (Scopus)
• 2016

  Exact modeling of finite temperature and quantum delocalization effects on reliability of quantum-dot cellular automata

  Tiihonen, J., Schramm, A., Kylänpää, I. & Rantala, T. T., 11 Jan 2016, In: Journal of Physics D: Applied Physics. 49, 6, 065103.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Quantum-dot Cellular Automata 100%
  • Finite Temperature 100%
  • Quantum Delocalization 100%
  • Exact Modeling 100%
  • Quantum Dot 100%
  4 Citations (Scopus)

• Extended Ewald summation technique

  Kylänpää, I. & Räsänen, E., 17 May 2016, In: Computer Physics Communications. 206, p. 64–68

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Ewald Method 100%
  • Ewald Summation 100%
  • Charge Distribution 100%
  • Molecular Dynamics 100%
  • Gaussian Distribution 100%
  1 Citation (Scopus)

• Finite temperature path-integral modeling of quantum dot cellular automata

  Tiihonen, J., Schramm, A., Kylänpää, I. & Rantala, T., 29 Mar 2016.

  Research output: Other conference contribution › Abstract › Scientific

• General polarizability and hyperpolarizability estimators for the path-integral Monte Carlo method applied to small atoms, ions, and molecules at finite temperatures

  Tiihonen, J., Kylänpää, I. & Rantala, T. T., 26 Sept 2016, In: Physical Review A. 94, 3, 8 p., 032515.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Monte Carlo Method 100%
  • Polarizability 100%
  • Path Integral Monte Carlo 100%
  • Finite Temperature 100%
  • Hyperpolarizability 100%
  6 Citations (Scopus)

• Path integral simulation of eigenstates and dynamics of electrons

  Ruokosenmäki, I. S., Gholizadehkalkhoran, H., Kylänpää, I. T. & Rantala, T. T., Mar 2016. 1 p.

  Research output: Other conference contribution › Abstract › Scientific

• Site-controlled InAs quantum dots for quantum dot cellular automata

  Schramm, A., Juhola, L., Gerkis, A., Kontio, J. M., Tommila, J. T., Koski, E. A. T., Hakkarainen, T. V., Tiihonen, J. M. S., Kylänpää, I. T., Rantala, T. T., Niemi, K. T., Lupo, D. W. & Guina, M., 2016.

  Research output: Other conference contribution › Abstract › Scientific

• Stability of the Dirac cone in artificial graphene formed in quantum wells: A computational many-electron study

  Kylänpää, I., Berardi, F., Räsänen, E., García-González, P., Rozzi, C. A. & Rubio, A., 1 Aug 2016, In: New Journal of Physics. 18, 8, 083014.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

  • Quantum Well 100%
  • Artificial Graphene 100%
  • Dirac Cone 100%
  • Quantum Wells 100%
  • Graphene 100%
  7 Citations (Scopus)

  60 Downloads (Pure)

• Thermal effects on the Wigner localization and Friedel oscillations in many-electron nanowires

  Kylänpää, I., Cavaliere, F., Ziani, N. T., Sassetti, M. & Räsänen, E., 13 Sept 2016, In: Physical Review B. 94, 11, 115417.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Oscillation 100%
  • Nanowires 100%
  • Wigner 100%
  • Thermal Effect 100%
  • Friedel Oscillations 100%
  26 Citations (Scopus)
• 2015

  Adiabatic and nonadiabatic static polarizabilities of H and H2

  Tiihonen, J., Kylänpää, I. & Rantala, T. T., 12 Jun 2015, In: Physical Review A. 91, 6, 062503.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Non-adiabatic 100%
  • Static Polarizability 100%
  • Polarizability 100%
  • Hydrogen 75%
  • Monte Carlo Method 66%
  8 Citations (Scopus)

• Binding energies of exciton complexes in transition metal dichalcogenide monolayers and effect of dielectric environment

  Kylänpää, I. & Komsa, H.-P., 16 Nov 2015, In: Physical Review B. 92, 20, 6 p., 205418.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Dielectric Environment 100%
  • Trion 100%
  • Excitonic Complexes 100%
  • Exciton Binding Energy 100%
  • Transition Metal Dichalcogenide Monolayer 100%
  230 Citations (Scopus)

• Finite-size effects and interactions in artificial graphene formed by repulsive scatterers

  Kylänpää, I., Aichinger, M., Janecek, S. & Räsänen, E., 28 Oct 2015, In: Journal of Physics: Condensed Matter. 27, 42, 7 p., 425501.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Scatterer 100%
  • Density of States 100%
  • Artificial Graphene 100%
  • Finite-size Effects 100%
  • Density of State 100%
  4 Citations (Scopus)

• How large are nonadiabatic effects in atomic and diatomic systems?

  Yang, Y., Kylänpää, I., Tubman, N. M., Krogel, J. T., Hammes-Schiffer, S. & Ceperley, D. M., Sept 2015, In: Journal of Chemical Physics. 143, 12, 124308.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Molecular Systems 100%
  • Nonadiabatic Effect 100%
  • Born-Oppenheimer Approximation 100%
  • Ground State Energy 100%
  • Atomic System 100%
  14 Citations (Scopus)

• NUMERICAL SOLUTION FOR HOOKE’S ATOM IN ONE DIMENSION: A CASE OF STRONG COULOMB CORRELATION

  Ruokosenmäki, I. S., Gholizadehkalkhoran, H., Kylänpää, I. T. & Rantala, T. T., 2015, PROCEEDINGS OF THE XLIX ANNUAL CONFERENCE OF THE FINNISH PHYSICAL SOCIETY. Tenkanen, T. (ed.). University of Helsinki, Vol. HU-P-268. 1 p.

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific › peer-review

• Stark Effect and Polarizability of Small Molecules With Path Integral Monte Carlo

  Tiihonen, J., Kylänpää, I. & Rantala, T. T., 2015. 1 p.

  Research output: Other conference contribution › Abstract › Scientific
• 2014

  Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods

  Tubman, N. M., Kylänpää, I., Hammes-Schiffer, S. & Ceperley, D. M., 2014, In: Physical Review A. 90, 4, p. 1-5 5 p., 042507.

  Research output: Contribution to journal › Article › Scientific › peer-review
  29 Citations (Scopus)

• Dirac physics in flakes of artificial graphene in magnetic fields

  Aichinger, M., Janecek, S., Kylänpää, I. & Räsänen, E., 2014, In: Physical Review B. 89, 23, p. 235433-1 - 235433-5 5 p., 235433.

  Research output: Contribution to journal › Article › Scientific › peer-review
  13 Citations (Scopus)
• 2012

  Few-body reference data for multicomponent formalisms: Light-nuclei molecules

  Kylänpää, I., Rantala, T. T. & Ceperley, D. M., 2012, In: Physical Review A. 86, 4, p. 1-6 6 p., 052506.

  Research output: Contribution to journal › Article › Scientific › peer-review
  12 Citations (Scopus)

• Quantum statistical physics Monte Carlo approach to first-principles electronic structure

  Kylänpää, I. & Rantala, T. T., 2012, Physics Days. The 46th annual meeting of the Finnish Physical Society, 13.-15.3.2012, Joensuu, Finland. Proceedings. (Physics Days / Fysiikan päivät : Annual Meeting of the Finnish Physical Society).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific
• 2011

  Finite-temperature electronic structure of H3 from path-integral QMC simulation

  Kylänpää, I. & Rantala, T., 2011, Physics Days 2011. Proceedings of the XLV Annual Conference of the Finnish Physical Society and the Second Nordic Physics Meeting, March 29 - 31, Helsinki, Finland. Report Series in Physics. Dal Maso, M. & Holmström, E. (eds.). Helsinki: University of Helsinki, p. 151-151 P1.18. (Physics Days Annual Conference of the Finnish Physical Society and the Second Nordic Physics Meeting; vol. HU-P-D178).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific

• First-principles finite temperature electronic structure of some small molecules

  Translated title of the contribution: First-principles finite temperature electronic structure of some small moleculesKylänpää, I., 4 Nov 2011, Tampere: Tampere University of Technology. 121 p. (Tampereen teknillinen yliopisto. Julkaisu; vol. 990)

  Research output: Book/Report › Doctoral thesis › Collection of Articles

  Open Access

  File

  • Electronic Structure 100%
  • Small Molecules 100%
  • Monte Carlo Method 100%
  • Path Integral Monte Carlo 100%
  • Finite Temperature 100%
  142 Downloads (Pure)

• First-principles simulation of molecular dissociation-recombination equilibrium

  Kylänpää, I. & Rantala, T., 2011, In: Journal of Chemical Physics. 135, 10, p. 1-7 7 p., 104310.

  Research output: Contribution to journal › Article › Scientific › peer-review
  23 Citations (Scopus)

• Temperature dependent quantum chemistry of very small molecules

  Kylänpää, I. & Rantala, T., 2011, Ninth Triennal Congress of the World Association of Theoretical and Computational Chemists WATOC, 17-22 July, 2011, Santiago de Compostela, Spain. Santiago de Compostela: WATOC, p. 1-1 1 p. (Triennal Congress of the World Association of Theoretical and Computational Chemists WATOC).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific
• 2010

  Finite temperature quantum statistics of H3 molecular ion

  Kylänpää, I. & Rantala, T., 2010, In: Journal of Chemical Physics. 133, 4, 044312, p. 044312-1-5 5 p.

  Research output: Contribution to journal › Article › Scientific › peer-review
  17 Citations (Scopus)

• Publisher’s Note: "Finite temperature quantum statistics of H-3(+) molecular ion" (vol 133, 044312, 2010)

  Kylänpää, I. & Rantala, T. T., 7 Sept 2010, In: Journal of Chemical Physics. 133, 9, 5 p., 099902.

  Research output: Contribution to journal › Article › Scientific › peer-review

  • Thermal Motion 100%
  • Density Dependence 100%
  • Monte Carlo Method 100%
  • Path Integral Monte Carlo 100%
  • Proton 100%

• QMC simulation of thermal dissociation of dipositronium

  Kylänpää, I. & Rantala, T. T., 2010, Proceedings of the 44. Annual Conference of the Finnish Physical Society, March 11-13, 2010, Jyväskylä. University of Jyväskylä. Department of Physics. Research report. Sajavaara, T., Maasilta, I., Mättö, L., Julin, J. & Rahkila, P. (eds.). p. p. 275

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific
• 2009

  Correlation hole in two-electron systems: Van der Waals interaction and temperature effects

  Kylänpää, I. & Rantala, T., 2009, 13th International Conf. on the Applications of Density Functional Theory in Chemistry and Physics, 31st-4th Sept. 2009, Lyon, France. p. p. 157

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific

• Electronic structure of dipositronium: quantum Monte Carlo approach

  Kylänpää, I. & Rantala, T., 2009, 13th ICQC International Congress of Quantum Chemistry, June 22-27, 2009, Helsinki, Finland. Polvi, J. (ed.). p. p. 458

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific

• PIMC simulation of thermal dissociation of dipositronium

  Kylänpää, I. & Rantala, T., 2009, 2009 APS March Meeting, March 16-20, 2009, Pittsburgh, Pennsylvania, USA. Bulletin of the American Physical Society. p. 1 p

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific

• Thermal dissociation of dipositronium: Path-integral Monte Carlo approach

  Kylänpää, I. & Rantala, T., 2009, In: Physical Review A. 80, 2, p. pp. 024504-1-4 4 p.

  Research output: Contribution to journal › Article › Scientific › peer-review
  14 Citations (Scopus)
• 2008

  Effects of finite temperature on dipositronium

  Kylänpää, I. & Rantala, T., 2008, Proceedings of the XLII Annual Conference of the Finnish Physical Society, 27-29 March, 2008, Turku, Finland. Åbo Akademi University. Report series in physics. Sarja L. Kärki, O. (ed.). p. p. 233

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific

• Path-Integral Monte Carlo approach to few-electron molecules

  Kylänpää, I., Leino, M. & Rantala, T., 2008, 6th Congress of the International Society for Theoretical Chemical Physics, July 19-24, 2008, Vancouver, Canada. p. p. 159

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific

• Path-integral Monte Carlo approach to molecular electronic structure

  Kylänpää, I., Leino, M. & Rantala, T. T., 2008, Eighth Triennial Congress of the World Association of Theoretical and Computational Chemists, Sydney, Australia, 14-19 September 2008. p. 1 p

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Scientific