2 papers
physics.chem-ph2022
Self-Consistent Equations for Nonempirical Tight Binding Theory
Alexander V. Mironenko
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron den…
physics.chem-ph2020
Density Functional Theory-based Quantum Mechanics/Coarse-grained Molecular Mechanics: Theory and Implementation
Alexander V. Mironenko, Gregory A. Voth
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzym…