Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions

Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations

(2022) Robert S. Treß et al.   Journal of Chemical Theory and Computation

Combining wavefunction frozen-density embedding with one-dimensional periodicity

(2021) Karin Fink et al.   JOURNAL OF CHEMICAL PHYSICS

Formulation and Implementation of Density Functional Embedding Theory Using Products of Basis Functions

(2021) Vladimir V. Rybkin   Journal of Chemical Theory and Computation

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

(2020) Sree Ganesh Balasubramani et al.   JOURNAL OF CHEMICAL PHYSICS

Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions

(2020) Matteo De Santis 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

Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method

(2020) Carolin Müller et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Projection-Based Wavefunction-in-DFT Embedding

(2019) Sebastian J. R. Lee et al.   ACCOUNTS OF CHEMICAL RESEARCH

Automatic basis-set adaptation in projection-based embedding

(2019) Moritz Bensberg et al.   JOURNAL OF CHEMICAL PHYSICS

Simple and efficient truncation of virtual spaces in embedded wave functions via concentric localization

(2019) Daniel Claudino et al.   Journal of Chemical Theory and Computation

CrysX: crystallographic tools for the Android platform

(2019) Manas Sharma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems

(2018) Dhabih V. Chulhai et al.   Journal of Chemical Theory and Computation

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

(2018) Alexander Zech et al.   Journal of Chemical Theory and Computation

Serenity : A subsystem quantum chemistry program

(2018) Jan P. Unsleber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dual Basis Set Approach for Density Functional and Wave Function Embedding Schemes

(2018) Bence Hégely et al.   Journal of Chemical Theory and Computation

Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water

(2018) Johannes Tölle et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

eQE: An open-source density functional embedding theory code for the condensed phase

(2017) Alessandro Genova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization

(2017) Dhabih V. Chulhai et al.   Journal of Chemical Theory and Computation

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

External orthogonality in subsystem time-dependent density functional theory

(2016) Dhabih V. Chulhai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

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

Subsystem real-time time dependent density functional theory

(2015) Alisa Krishtal et al.   JOURNAL OF CHEMICAL PHYSICS

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

(2015) Alexander Zech et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods

(2015) Roman Łazarski et al.   Journal of Chemical Theory and Computation

Frozen Density Embedding with External Orthogonality in Delocalized Covalent Systems

(2015) Dhabih V. Chulhai et al.   Journal of Chemical Theory and Computation

Periodic subsystem density-functional theory

(2014) Alessandro Genova et al.   JOURNAL OF CHEMICAL PHYSICS

Embedding potentials for excited states of embedded species

(2014) Tomasz A. Wesolowski   JOURNAL OF CHEMICAL PHYSICS

Accurate basis set truncation for wavefunction embedding

(2013) Taylor A. Barnes 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

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

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding

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

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype

(2011) Dalal K. Kanan et al.   CHEMICAL PHYSICS LETTERS

Quantum mechanical embedding theory based on a unique embedding potential

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

Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems

(2011) Asbjörn M. Burow 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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

An inversion technique for the calculation of embedding potentials

(2008) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

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