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

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

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

Extending density functional embedding theory for covalently bonded systems

(2017) Kuang Yu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

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

Communication: Embedded fragment stochastic density functional theory

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

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory

(2013) Roi Baer et al.   PHYSICAL REVIEW LETTERS

Subsystem density-functional theory

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

Potential-functional embedding theory for molecules and materials

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

Embedded density functional theory for covalently bonded and strongly interacting subsystems

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

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Density Functional Partition Theory with Fractional Occupations

(2009) Peter Elliott et al.   Journal of Chemical Theory and Computation

Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications

(2008) Fuyuki Shimojo et al.   PHYSICAL REVIEW B