List of works - Tsuyoshi Miyazaki

Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals

scientific article published in October 2004

Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs

scientific article published on 26 June 2020

Calculations for millions of atoms with density functional theory: linear scaling shows its potential ⬇️

scientific article published on 03 February 2010

Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.

scientific article published on 20 July 2017

Density-functional theory study of gramicidin A ion channel geometry and electronic properties

scientific article published on 25 September 2013

Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory.

scientific article

Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST

scientific article published on 01 November 2014

Emergence of the Dirac Electron System in a Single-Component Molecular Conductor under High Pressure.

scientific article published on 25 January 2017

First-principles theoretical study of metallic states of DCNQI-(Cu,Ag) systems: Simplicity and variety in complex systems

scientific article published on 01 June 1995

First-principles theoretical study of metallic states of DCNQI-(Cu,Ag,Li) systems

scientific article published on 01 October 1996

Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport

scientific article published on 11 February 2019

High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene-metal interfaces

scientific article published on 23 November 2018

Large scale and linear scaling DFT with the CONQUEST code

scientific article published on 01 April 2020

Large-Scale DFT Methods for Calculations of Materials with Complex Structures

scientific article published in 2022

Linear Scaling Constrained Density Functional Theory in CONQUEST

scientific article published on 07 March 2011

Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals

scientific article published on 01 June 2009

Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

scientific article published on 01 December 2015

Quasiparticles and Fermi liquid behaviour in an organic metal ⬇️

scientific article published on January 1, 2012

Recent progress with large-scaleab initio calculations: the CONQUEST code

Self-interaction correction for an impurity resonance state in metals

scientific article published on 01 December 1993

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms

scientific article published on 21 November 2014

Structural properties of Silicon-Germanium and Germanium-Silicon Core-Shell Nanowires

scientific article published on 04 October 2018

The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations

article

\mathcal{O}(N) methods in electronic structure calculations ⬇️

scientific article published on February 15, 2012

List of works by Tsuyoshi Miyazaki