3 papers
physics.comp-ph2021
Linking Theoretical and Simulation Approaches to Study Fluids in Nanoporous Media: Classical Molecular Dynamics and Density Functional Theory
Mariia Vaganova, Irina Nesterova, Yuriy Kanygin +2
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It…
physics.comp-ph2020
Variation Free Approach for Molecular Density Functional Theory: Data-driven Stochastic Optimization
Yuriy Kanygin, Irina Nesterova, Pavel Lomovitskiy +1
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this…
cond-mat.mes-hall2020
Development of fast numerical density functional theory methods for studying the structures of nanoporous materials
Yuriy Kanygin
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition…