6 papers
Nuclear-Electronic Orbital Subsystem Density Functional Theory
Denis G. Artiukhin
We present a new computational approach based on Nuclear-Electronic Orbital and Subsystem Density Functional Theory. The resulting NEO-sDFT methodology enables quantum chemical cal…
Initial Guesses for Multicomponent Mean-Field Methods: Assessment and New Developments
Denis G. Artiukhin
The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although s…
Developing Orbital-Dependent Corrections for the Non-Additive Kinetic Energy in Subsystem Density Functional Theory
Larissa Sophie Eitelhuber, Denis G. Artiukhin
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed meth…
Active Learning approach to simulations of Strongly Correlated Matter with the Ghost Gutzwiller Approximation
Marius S. Frank, Denis G. Artiukhin, Tsung-Han Lee +4
Quantum embedding (QE) methods such as the Ghost Gutzwiller Approximation (gGA) offer a powerful approach to simulating strongly-correlated systems, but come with the computational…
Gaussian Process Regression Adaptive Density-Guided Approach: Towards Calculations of Potential Energy Surfaces for Larger Molecules
Denis G. Artiukhin, Ian H. Godtliebsen, Gunnar Schmitz +1
We present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of…
Adaptive Density-Guided Approach to Double Incremental Potential Energy Surface Construction
Denis G. Artiukhin, Emil Lund Klinting, Carolin König +1
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid cons…