323 citations · 370 across the 4 of their papers we have counts for
7 papers
Numerical path integral solution to strong Coulomb correlation in one dimensional Hooke's atom
Ilkka Ruokosenmäki, Hosein Gholizade, Ilkka Kylänpää +1
We present a new approach based on real time domain Feynman path integrals (RTPI) for electronic structure calculations and quantum dynamics, which includes correlations between pa…
Binding energies of exciton complexes in transition metal dichalcogenides and effect of dielectric environment
Ilkka Kylänpää, Hannu-Pekka Komsa
Excitons, trions, biexcitons, and exciton-trion complexes in two-dimensional transition metal dichalcogenide sheets of MoS, MoSe, MoTe, WS and WSe are studied b…
How Large are Nonadiabatic Effects in Atomic and Diatomic Systems?
Yubo Yang, Ilkka Kylanpaa, Norm Tubman +3
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond ze…
Extended Ewald Summation Technique
Ilkka Kylänpää, Esa Räsänen
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combinat…
Beyond the Born-Oppenheimer approximation with quantum Monte Carlo
Norm M. Tubman, Ilkka Kylänpää, Sharon Hammes-Schiffer +1
In this work we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave function ansatz…
Few-body reference data for multicomponent formalisms: Light nuclei molecules
Ilkka Kylänpää, Tapio T. Rantala, David M. Ceperley
We present full quantum statistical energetics of some electron-light nuclei systems. This is accomplished with the path integral Monte Carlo method. The effects on energetics aris…