Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case

Comparison of Reaction Field Schemes for Coupling Continuum Solvation Models with Wavefunction Methods for Excitation Energies

(2020) Sarah Karbalaei Khani et al.   Journal of Chemical Theory and Computation

On the Correlation Potential in Frozen-Density Embedding Theory

(2020) Tomasz A. Wesolowski   Journal of Chemical Theory and Computation

Extension of frozen-density embedding theory for non-variational embedded wavefunctions

(2019) Alexander Zech et al.   JOURNAL OF CHEMICAL PHYSICS

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

(2018) Yuezhi Mao et al.   Journal of Chemical Theory and Computation

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order

(2017) Stefan Prager et al.   Journal of Chemical Theory and Computation

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

(2016) Stefan Prager et al.   JOURNAL OF CHEMICAL PHYSICS

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

(2015) Jonathan Thirman et al.   JOURNAL OF CHEMICAL PHYSICS

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

(2015) Alisa Krishtal et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Part and whole in wavefunction/DFT embedding

(2015) Thomas Dresselhaus et al.   THEORETICAL CHEMISTRY ACCOUNTS

Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

(2014) Csaba Daday et al.   CHEMPHYSCHEM

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

(2014) Ruslan Kevorkyants et al.   JOURNAL OF CHEMICAL PHYSICS

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

(2014) Andreas Dreuw et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes

(2013) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

(2013) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

State-Specific Embedding Potentials for Excitation-Energy Calculations

(2013) Csaba Daday et al.   Journal of Chemical Theory and Computation

Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator

(2013) Michael Wormit et al.   MOLECULAR PHYSICS

How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?

(2013) Marie Humbert-Droz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Calculation of electronic excitations using wave-function in wave-function frozen-density embedding

(2012) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

(2012) Rafał Podeszwa et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions

(2011) S. Laricchia et al.   Journal of Chemical Theory and Computation

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free effective embedding potential: Density-matrix functional theory case

(2009) Katarzyna Pernal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A