Empirical interatomic potentials optimized for phonon properties

A systematic fitting procedure for accurate force field models to reproduce ab initio phonon spectra of nanostructures

(2016) Christopher Barrett et al.   COMPUTER PHYSICS COMMUNICATIONS

Direct calculation of modal contributions to thermal conductivity via Green–Kubo modal analysis

(2016) Wei Lv et al.   NEW JOURNAL OF PHYSICS

Phonocatalysis. An ab initio simulation experiment

(2016) Kwangnam Kim et al.   AIP Advances

Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration

(2016) Kiarash Gordiz et al.   Scientific Reports

Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon

(2015) Ankit Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

A formalism for calculating the modal contributions to thermal interface conductance

(2015) Kiarash Gordiz et al.   NEW JOURNAL OF PHYSICS

Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations

(2014) T Tadano et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

Method and advantages of genetic algorithms in parameterization of interatomic potentials: Metal oxides

(2013) José Solomon et al.   COMPUTATIONAL MATERIALS SCIENCE

Importance of local force fields on lattice thermal conductivity reduction in PbTe1−xSexalloys

(2013) Takuru Murakami et al.   EPL

Temperature dependent effective potential method for accurate free energy calculations of solids

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Critical assessment of UO2 classical potentials for thermal conductivity calculations

(2012) Aleksandr Chernatynskiy et al.   JOURNAL OF MATERIALS SCIENCE

Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

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

Enhanced valence force field model for the lattice properties of gallium arsenide

(2011) Sebastian Steiger et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Thermoelectric properties of nanoporous Ge

(2009) Joo-Hyoung Lee et al.   APPLIED PHYSICS LETTERS

Thermal Properties for Bulk Silicon Based on the Determination of Relaxation Times Using Molecular Dynamics

(2009) Javier V. Goicochea et al.   JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME

Parametrization of analytic interatomic potential functions using neural networks

(2008) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Shell model potential for PbTiO3and its applicability to surfaces and domain walls

(2008) T Shimada et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nanoporous Si as an Efficient Thermoelectric Material

(2008) Joo-Hyoung Lee et al.   NANO LETTERS

Method to extract anharmonic force constants from first principles calculations

(2008) Keivan Esfarjani et al.   PHYSICAL REVIEW B