相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
William Dawson et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)
Relationship between diffraction peak, network topology, and amorphous-forming ability in silicon and silica
Shinji Kohara et al.
SCIENTIFIC REPORTS (2021)
Computational study of distortion effect of Fe-porphyrin found as a biological active site
Yu Takano et al.
JAPANESE JOURNAL OF APPLIED PHYSICS (2020)
Analyses of three-dimensional atomic arrangements of impurities doped in Si relating to electrical activity by spectro-photoelectron holography
Kazuo Tsutsui et al.
JAPANESE JOURNAL OF APPLIED PHYSICS (2020)
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kuehne et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
The ONETEP linear-scaling density functional theory program
Joseph C. A. Prentice et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
Laura Ratcliff et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Recent developments in the general atomic and molecular electronic structure system
Giuseppe M. J. Barca et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Siesta: Recent developments and applications
Alberto Garcia et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Polar Morphologies from First Principles: PbTiO3 Films on SrTiO3 Substrates and the p(2 x Λ) Surface Reconstruction
Jack S. Baker et al.
ADVANCED THEORY AND SIMULATIONS (2020)
First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal YGaO3
Didrik R. Smabraten et al.
PHYSICAL REVIEW B (2020)
Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
David R. Bowler et al.
JAPANESE JOURNAL OF APPLIED PHYSICS (2019)
Ergo: An open-source program for linear-scaling electronic structure calculations
Elias Rudberg et al.
SOFTWAREX (2018)
Challenges in large scale quantum mechanical calculations
Laura E. Ratcliff et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2017)
Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory
Ayako Nakata et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Intrinsic Enhancement of Dielectric Permittivity in (Nb plus In) co-doped TiO2 single crystals
Masaru Kawarasaki et al.
SCIENTIFIC REPORTS (2017)
O2-enhanced Catalytic Activity of Gold Nanoparticles in Selective Oxidation of Hydrosilanes to Silanols
Teppei Urayama et al.
CHEMISTRY LETTERS (2015)
Optimized multi-site local orbitals in the large-scale DFT program CONQUEST
Ayako Nakata et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Density functional theory: Its origins, rise to prominence, and future
R. O. Jones
REVIEWS OF MODERN PHYSICS (2015)
Environmental transmission electron microscopy for catalyst materials using a spherical aberration corrector
Seiji Takeda et al.
ULTRAMICROSCOPY (2015)
Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST
Ayako Nakata et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Shigenori Tanaka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Large-scale DFT simulations with a linear-scaling DFT code Conquest on K-computer
Michiaki Arita et al.
JOURNAL OF ADVANCED SIMULATION IN SCIENCE AND ENGINEERING (2014)
Optimized norm-conserving Vanderbilt pseudopotentials
D. R. Hamann
PHYSICAL REVIEW B (2013)
Efficient Parameter Estimation and Implementation of a Contour Integral-Based Eigensolver
Tetsuya Sakurai et al.
JOURNAL OF ALGORITHMS & COMPUTATIONAL TECHNOLOGY (2013)
O(N) methods in electronic structure calculations
D. R. Bowler et al.
REPORTS ON PROGRESS IN PHYSICS (2012)
Visualizing Gas Molecules Interacting with Supported Nanoparticulate Catalysts at Reaction Conditions
Hideto Yoshida et al.
SCIENCE (2012)
Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis
M. J. Rayson
COMPUTER PHYSICS COMMUNICATIONS (2010)
A massively-parallel electronic-structure calculations based on real-space density functional theory
Jun-Ichi Iwata et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2010)
Calculations for millions of atoms with density functional theory: linear scaling shows its potential
D. R. Bowler et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Supported gold nanoparticle catalyst for the selective oxidation of silanes to silanols in water
Takato Mitsudome et al.
CHEMICAL COMMUNICATIONS (2009)
Molecular orbital calculation of biomolecules with fragment molecular orbitals
Shinji Tsuneyuki et al.
CHEMICAL PHYSICS LETTERS (2009)
Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems
M. J. Rayson et al.
PHYSICAL REVIEW B (2009)
An efficient and accurate decomposition of the Fermi operator
Michele Ceriotti et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST
A. S. Torralba et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
Augmented orbital minimization method for linear scaling electronic structure calculations
Eiji Tsuchida
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Recent progress with large-scale ab initio calculations:: the CONQUEST code
DR Bowler et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals
T Miyazaki et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Numerical atomic basis orbitals from H to Kr
T Ozaki et al.
PHYSICAL REVIEW B (2004)
A projection method for generalized eigenvalue problems using numerical integration
T Sakurai et al.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS (2003)
Variationally optimized atomic orbitals for large-scale electronic structures
T Ozaki
PHYSICAL REVIEW B (2003)
Preconditioned iterative minimization for linear-scaling electronic structure calculations
AA Mostofi et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
E Anglada et al.
PHYSICAL REVIEW B (2002)
The SIESTA method for ab initio order-N materials simulation
JM Soler et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Numerical atomic orbitals for linear-scaling calculations -: art. no. 235111
J Junquera et al.
PHYSICAL REVIEW B (2001)