Stochastic embedding DFT: Theory and application to p-nitroaniline in water

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials

(2019) Ming Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free density functional theory for materials research

(2018) William C. Witt et al.   JOURNAL OF MATERIALS RESEARCH

Accurate embedding through potential reconstruction: A comparison of different strategies

(2018) David Schnieders et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure

(2017) Tanner Culpitt et al.   JOURNAL OF CHEMICAL PHYSICS

Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory

(2017) Eitam Arnon et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

(2017) Daniele Loco et al.   Journal of Chemical Theory and Computation

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Quantum Embedding Theories

(2016) Qiming Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

Exact density functional and wave function embedding schemes based on orbital localization

(2016) Bence Hégely et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality

(2016) Patrick K. Tamukong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

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

Sublinear scaling for time-dependent stochastic density functional theory

(2015) Yi Gao et al.   JOURNAL OF CHEMICAL PHYSICS

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Communication: Embedded fragment stochastic density functional theory

(2014) Daniel Neuhauser et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free density functional theory implementation with the projector augmented-wave method

(2014) Jouko Lehtomäki et al.   JOURNAL OF CHEMICAL PHYSICS

Density Differences in Embedding Theory with External Orbital Orthogonality

(2014) Patrick K. Tamukong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory

(2013) Roi Baer et al.   PHYSICAL REVIEW LETTERS

A Simple, Exact Density-Functional-Theory Embedding Scheme

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

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

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

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