(Q29654556)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21832390%20AND%20SRC:MED&resulttype=core&format=json

10 February 2020

title

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (English)

1 reference

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10 February 2020

0 references

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1

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10 February 2020

Stefano Baroni

2

1 reference

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10 February 2020

Matteo Calandra

4

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10 February 2020

Davide Ceresoli

7

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10 February 2020

Ismaila Dabo

10

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10 February 2020

Andrea Dal Corso

11

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10 February 2020

Stefano de Gironcoli

12

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10 February 2020

Guido Fratesi

14

1 reference

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10 February 2020

Anton Kokalj

18

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10 February 2020

Michele Lazzeri

19

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10 February 2020

Nicola Marzari

21

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10 February 2020

Alfredo Pasquarello

25

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10 February 2020

Gabriele Sclauzero

29

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10 February 2020

Ari P. Seitsonen

30

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10 February 2020

Paolo Umari

32

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10 February 2020

9

Matteo Cococcioni

0 references

Roberto Car

5

object named as

Roberto Car

1 reference

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10 February 2020

author name string

Nicola Bonini

3

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10 February 2020

Carlo Cavazzoni

6

1 reference

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10 February 2020

Guido L Chiarotti

8

1 reference

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10 February 2020

Stefano Fabris

13

1 reference

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10 February 2020

Ralph Gebauer

15

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10 February 2020

Uwe Gerstmann

16

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10 February 2020

Christos Gougoussis

17

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10 February 2020

Layla Martin-Samos

20

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10 February 2020

Francesco Mauri

22

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10 February 2020

Riccardo Mazzarello

23

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10 February 2020

Stefano Paolini

24

1 reference

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10 February 2020

Lorenzo Paulatto

26

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10 February 2020

Carlo Sbraccia

27

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10 February 2020

Sandro Scandolo

28

1 reference

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10 February 2020

Alexander Smogunov

31

1 reference

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10 February 2020

Renata M Wentzcovitch

33

1 reference

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10 February 2020

language of work or name

English

0 references

publication date

1 September 2009

1 reference

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Journal of Physics: Condensed Matter

10 February 2020

published in

1 reference

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10 February 2020

volume

21

1 reference

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10 February 2020

issue

39

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10 February 2020

page(s)

395502

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VMD: visual molecular dynamics

10 February 2020

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X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α -quartz

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The geometric phase in molecular systems

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Thermoelastic properties of MgSiO(3)-perovskite: insights on the nature of the Earth's lower mantle.

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Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon

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Invariant molecular-dynamics approach to structural phase transitions

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High performance computational chemistry: An overview of NWChem a distributed parallel application

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Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale

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27 May 2022

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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27 May 2022

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Realistic quantitative descriptions of electron transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics

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27 May 2022

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Pseudopotential methods in condensed matter applications

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27 May 2022

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Nonlocal Pseudopotentials and Magnetic Fields

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A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

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Finite-size correction in many-body electronic structure calculations

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Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene.

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Ab initio molecular dynamics in a finite homogeneous electric field

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Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra

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A new mixing of Hartree–Fock and local density‐functional theories

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27 May 2022

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Virtual laboratory for planetary materials: System service architecture overview

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27 May 2022

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Electronic excitations: density-functional versus many-body Green’s-function approaches

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From ultrasoft pseudopotentials to the projector augmented-wave method

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Car-Parrinello molecular dynamics on massively parallel computers.

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SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation

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General atomic and molecular electronic structure system

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First-principles calculations of hyperfine parameters

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Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.

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Relativistic effects in structural chemistry

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Band theory and Mott insulators: Hubbard U instead of Stoner I

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Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

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Advances in electronic structure theory

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A unified electrostatic and cavitation model for first-principles molecular dynamics in solution.

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27 May 2022

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Electron-phonon interaction using Wannier functions

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27 May 2022

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

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27 May 2022

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Quantum-mechanical theory of stress and force

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27 May 2022

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27 May 2022

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Efficient pseudopotentials for plane-wave calculations

1 reference

27 May 2022

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

1 reference

27 May 2022

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Density-Functional Theory for Time-Dependent Systems

1 reference

27 May 2022

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Real-space grid implementation of the projector augmented wave method

1 reference

27 May 2022

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All-electron magnetic response with pseudopotentials: NMR chemical shifts

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27 May 2022

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Rationale for mixing exact exchange with density functional approximations

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27 May 2022

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Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra

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27 May 2022

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Band structure and quantum conductance of nanostructures from maximally localized Wannier functions: the case of functionalized carbon nanotubes.

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27 May 2022

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First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bioinorganic systems.

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27 May 2022

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First-principles computation of material properties: the ABINIT software project

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27 May 2022

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String method for the study of rare events

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27 May 2022

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Projector augmented-wave method

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27 May 2022

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Optimized pseudopotentials

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27 May 2022

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Adiabatic density-functional perturbation theory

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Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations.

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Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

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27 May 2022

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MOLCAS: a program package for computational chemistry

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27 May 2022

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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27 May 2022

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Finding transition states for crystalline solid-solid phase transformations

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27 May 2022

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Green's-function approach to linear response in solids

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27 May 2022

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Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids

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27 May 2022

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XCrySDen--a new program for displaying crystalline structures and electron densities.

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27 May 2022

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Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.

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27 May 2022

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Conjugate-gradient methods for metallic systems and band-structure calculations

1 reference

27 May 2022

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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

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27 May 2022

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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

1 reference

27 May 2022

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Electrostatics in periodic boundary conditions and real-space corrections

1 reference

27 May 2022

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Ab initio molecular-dynamics techniques extended to large-length-scale systems

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27 May 2022

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First-principles theory of the EPR g tensor in solids: defects in quartz

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27 May 2022

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Turbo charging time-dependent density-functional theory with Lanczos chains.

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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27 May 2022

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Theory of Scanning Tunneling Microscopy

1 reference

27 May 2022

https://opencitations.net/index/coci/api/v1/references/10.1088/0953-8984/21/39/395502

First-principles approach to insulators in finite electric fields

1 reference

27 May 2022

https://opencitations.net/index/coci/api/v1/references/10.1088/0953-8984/21/39/395502

Unified Approach for Molecular Dynamics and Density-Functional Theory

1 reference

27 May 2022

https://opencitations.net/index/coci/api/v1/references/10.1088/0953-8984/21/39/395502

Self-Consistent Equations Including Exchange and Correlation Effects

1 reference

27 May 2022

https://opencitations.net/index/coci/api/v1/references/10.1088/0953-8984/21/39/395502

Magnetic susceptibility of insulators from first principles

1 reference

27 May 2022

https://opencitations.net/index/coci/api/v1/references/10.1088/0953-8984/21/39/395502

Identifiers

DOI

10.1088/0953-8984/21/39/395502

2 references

Consolidated OpenCitations Corpus – April 2017

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21832390%20AND%20SRC:MED&resulttype=core&format=json

10 February 2020

0 references

1 reference

Mendeley publication ID

f01d3d7a-1764-3443-adee-0bb4fad334ab

1 reference

https://www.mendeley.com/catalogue/f01d3d7a-1764-3443-adee-0bb4fad334ab/

title

QUANTUM ESPRESSO: A modular and o... preview & related info | Mendeley (British English)

8 October 2022

1 reference

Consolidated OpenCitations Corpus – April 2017

2 references

Consolidated OpenCitations Corpus – April 2017

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21832390%20AND%20SRC:MED&resulttype=core&format=json