81 citations · 205 across the 5 of their papers we have counts for
5 papers
Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions
Alisa Krishtal, Debalina Sinha, Alessandro Genova +1
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review…
Subsystem real-time Time Dependent Density Functional Theory
Alisa Krishtal, Davide Ceresoli, Michele Pavanello
We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows…
Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom
Alisa Krishtal, Norman March, Christian Van Alsenoy
Holas and March (Phys. Rev. A51, 2040 (1995)) wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from…
Accurate interaction energies at DFT level by means of an efficient dispersion correction
Alisa Krishtal, Kenno Vannomeslaeghe, András Olasz +3
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke a…
Local softness, softness dipole and polarizabilities of functional groups: application to the side chains of the twenty amino acids
Alisa Krishta, Patrick Senet, Christian Van Alsenoy
The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular…