[HTML][HTML] The ONETEP linear-scaling density functional theory program
We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …
Pressure-induced amorphization and a new high density amorphous metallic phase in matrix-free Ge nanoparticles
Over the last two decades, it has been demonstrated that size effects have significant
consequences for the atomic arrangements and phase behavior of matter under extreme …
consequences for the atomic arrangements and phase behavior of matter under extreme …
Unravelling the roles of size, ligands, and pressure in the piezochromic properties of CdS nanocrystals
Understanding the effects of pressure-induced deformations on the optoelectronic properties
of nanomaterials is important not only from the fundamental point of view but also for …
of nanomaterials is important not only from the fundamental point of view but also for …
Finite systems under pressure: assessing volume definition models from parallel-tempering monte carlo simulations
A Vitek, DJ Arismendi-Arrieta… - The Journal of …, 2020 - ACS Publications
We have investigated different approaches to handling parallel-tempering Monte Carlo
(PTMC) simulations in the isothermal–isobaric ensemble of molecular cluster/nanoparticle …
(PTMC) simulations in the isothermal–isobaric ensemble of molecular cluster/nanoparticle …
[图书][B] Computing the optical properties of large systems
TJ Zuehlsdorff - 2015 - books.google.com
This work addresses the computation of excited-state properties of systems containing
thousands of atoms. To achieve this, the author combines the linear response formulation of …
thousands of atoms. To achieve this, the author combines the linear response formulation of …
Structural characterization of ice polymorphs from self-avoiding walks
CP Herrero - Chemical Physics, 2014 - Elsevier
Topological properties of crystalline ice structures are studied by means of self-avoiding
walks on their H-bond networks. The number of self-avoiding walks, C n, for eight ice …
walks on their H-bond networks. The number of self-avoiding walks, C n, for eight ice …
[PDF][PDF] Development and application of first-principles methods for complex oxide surfaces and interfaces
A Greco - 2017 - core.ac.uk
The work presented in this thesis was carried out between October 2013 and March 2017 at
Imperial College London, under the supervision of Dr. Arash A. Mostofi and Dr. Paul …
Imperial College London, under the supervision of Dr. Arash A. Mostofi and Dr. Paul …
[PDF][PDF] Supporting information for:" Unravelling the Roles of Size, Ligands and Pressure in the Piezochromic Properties of CdS Nanocrystals
To simulate the CdS nanocrystals under pressure at reasonable computational cost, we
used an electronic enthalpy method1 for finite systems that we implemented within the …
used an electronic enthalpy method1 for finite systems that we implemented within the …
Linear-Scaling TDDFT Within the PAW Formalism
TJ Zuehlsdorff, TJ Zuehlsdorff - Computing the Optical Properties of Large …, 2015 - Springer
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The ONETEP Code
TJ Zuehlsdorff, TJ Zuehlsdorff - Computing the Optical Properties of Large …, 2015 - Springer
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