"Kylänpää, Ilkka" - Selaus tekijän mukaan TUNICRIS-julkaisut
Viitteet 1-9 / 9
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Compton profile of VO2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal
(26.02.2019)
articleMany-body diffusion Monte Carlo is used to obtain the first-principles momentum distribution and Compton profile of vanadium dioxide. Our results for the Compton profile are in good agreement with the experimental values, ... -
Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo
(02.10.2018)
article<p>We demonstrate computation of total dynamic multipole polarizabilities using path-integral Monte Carlo method (PIMC). The PIMC approach enables accurate thermal and nonadiabatic mixing of electronic, rotational, ... -
Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric VO<sub>2</sub>
(23.04.2020)
articleRutile (R) phase VO2 is a quintessential example of a strongly correlated bad metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic (M1) phase below ... -
Metal–insulator transition tuned by oxygen vacancy migration across TiO<sub>2</sub>/VO<sub>2</sub> interface
(29.10.2020)
articleOxygen defects are essential building blocks for designing functional oxides with remarkable properties, ranging from electrical and ionic conductivity to magnetism and ferroelectricity. Oxygen defects, despite being ... -
Numerical path integral solution to strong Coulomb correlation in one dimensional Hooke’s atom
(04.01.2016)
articleWe present a new approach based on real time domain Feynman path integrals (RTPI) for electronic structure calculations and quantum dynamics, which includes correlations between particles exactly but within the numerical ... -
Path integral Monte Carlo benchmarks for two-dimensional quantum dots
(30.11.2017)
articleWe report numerically accurate path integral Monte Carlo results for harmonically confined two-dimensional quantum dots containing up to N=60 interacting electrons. The finite-temperature values are extrapolated to 0 K and ... -
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
(04.05.2020)
articleWe review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC ... -
Stability of the Dirac cone in artificial graphene formed in quantum wells: A computational many-electron study
(01.08.2016)
article<p>We carry out a comprehensive computational study on the stability of the Dirac cone in artificial graphene realized in nanopatterned quantum wells. Our real-space approach allows us to vary the size, shape, and ... -
Static field-gradient polarizabilities of small atoms and molecules at finite temperature
(28.11.2017)
articleIn this work, we propose new field-free estimators of static field-gradient polarizabilities for finite temperature path-integral Monte Carlo method. Namely, dipole–quadrupole polarizability A, dipole–dipole–quadrupole ...
