Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

(2015) Franz Knuth et al.   COMPUTER PHYSICS COMMUNICATIONS

Microscopic theory and quantum simulation of atomic heat transport

(2015) Aris Marcolongo et al.   Nature Physics

Ferroelastic switching of doped zirconia: Modeling and understanding from first principles

(2014) Christian Carbogno et al.   PHYSICAL REVIEW B

Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon

(2012) P. C. Howell   JOURNAL OF CHEMICAL PHYSICS

Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

(2012) Yuping He et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermal conductivity of Si nanostructures containing defects: Methodology, isotope effects, and phonon trapping

(2011) T. M. Gibbons et al.   PHYSICAL REVIEW B

Energy density in density functional theory: Application to crystalline defects and surfaces

(2011) Min Yu et al.   PHYSICAL REVIEW B

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

(2011) Jivtesh Garg et al.   PHYSICAL REVIEW LETTERS

Thermal Conductivity of Periclase (MgO) from First Principles

(2010) Stephen Stackhouse et al.   PHYSICAL REVIEW LETTERS

How to improve the accuracy of equilibrium molecular dynamics for computation of thermal conductivity?

(2010) Jie Chen et al.   PHYSICS LETTERS A

Lattice thermal conductivity of MgO at conditions of Earth's interior

(2010) X. Tang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations

(2009) J. E. Turney et al.   PHYSICAL REVIEW B

Impact of Impurities on the Thermal Conductivity of Semiconductor Nanostructures: First-Principles Theory

(2009) T. M. Gibbons et al.   PHYSICAL REVIEW LETTERS

Thermal Conductivity of MgO Periclase from Equilibrium First Principles Molecular Dynamics

(2009) Nico de Koker   PHYSICAL REVIEW LETTERS

Atomistic Simulations of Heat Transport in Silicon Nanowires

(2009) Davide Donadio et al.   PHYSICAL REVIEW LETTERS

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

Method to extract anharmonic force constants from first principles calculations

(2008) Keivan Esfarjani et al.   PHYSICAL REVIEW B