(Q46050265)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19368426%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

title

Partitioning scheme for density functional calculations of extended systems (English)

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26 January 2020

3

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26 January 2020

author name string

Jiangping He

series ordinal

1

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26 January 2020

C Di Paola

series ordinal

2

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26 January 2020

language of work or name

English

0 references

publication date

1 April 2009

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19368426%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Physics

26 January 2020

published in

1 reference

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26 January 2020

volume

130

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26 January 2020

issue

14

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26 January 2020

page(s)

144104

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Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients

26 January 2020

cites work

1 reference

Molecular Electronic-Structure Theory

21 January 2018

1 reference

Introducing ONETEP: linear-scaling density functional simulations on parallel computers

21 January 2018

1 reference

Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons

21 January 2018

1 reference

On the suitability of strictly localized orbitals for hybrid QM/MM calculations

21 January 2018

1 reference

Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets

21 January 2018

1 reference

Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

21 January 2018

1 reference

Direct calculation of electron density in density-functional theory

21 January 2018

1 reference

A new algorithm for molecular fragmentation in quantum chemical calculations.

21 January 2018

1 reference

An efficient approach for ab initio energy calculation of biopolymers

21 January 2018

1 reference

Ground State of the Electron Gas by a Stochastic Method

21 January 2018

1 reference

Accurate and simple analytic representation of the electron-gas correlation energy

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Basis Set Exchange: A Community Database for Computational Sciences

21 January 2018

1 reference

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

Recent progress in linear scalingab initioelectronic structure techniques

21 January 2018

1 reference

The SIESTA method forab initioorder-Nmaterials simulation

21 January 2018

1 reference

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

21 January 2018

1 reference

Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

21 January 2018

1 reference

QM/MM: what have we learned, where are we, and where do we go from here?

21 January 2018

1 reference

Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations

21 January 2018

1 reference

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

21 January 2018

1 reference

The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

21 January 2018

1 reference

The GAMESS-UK electronic structure package: algorithms, developments and applications

21 January 2018

1 reference

Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states

21 January 2018

1 reference

Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3106661

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19368426%20AND%20SRC:MED&resulttype=core&format=json

26 January 2020

1 reference