dftbplus/dftbplus: Release 22.2

Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

Schauperl, Michael
Nerenberg, Paul S
Jang, Hyesu
Wang, Lee-Ping
Bayly, Christopher I
Mobley, David L
Gilson, Michael K

January 2020

The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method o...

Solution of universal nonrelativistic nuclear DFT equations in the Cartesian deformed harmonic-oscillator basis. (IX) HFODD (v3.06h) : a new version of the program

Dobaczewski, J.
Bączyk, P.
Becker, P.
Bender, M.
Bennaceur, K.
Bonnard, J.
Gao, Y.
Idini, A.
Konieczka, M.
Kortelainen, M.
Próchniak, L.
Romero, A. M.
Satuła, W.
Shi, Y.
Werner, T. R.
Yu, L. F.

January 2021

We describe the new version (v3.06h) of the code HFODD that solves the universal nonrelativistic nuc...

Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states

Volker Koch
Dirk Andrae

July 2013

We present static electric dipole polarizabilities αd(Z,N) from numerical nonrelativisti...

dftbplus/dftbplus: Release 22.1

Ben Hourahine
Bálint Aradi
Sebastian Ehlert
inseonglee
Alessandro Pecchia
Franco Bonafé
Jan Rezac
Jan Hermann
adrielDom
Tammo van der Heide
thomas-niehaus
Alex Buccheri
Julian J. Kranz
deshaym
Tomáš Kubař
Izaac Mitchell
quitocam
Helmut Wecke
Pibemanden
steinmig
Cristián G. Sánchez
Bálint Aradi
Caterina Cevallos
Eisuke Kawashima
Martin Stoehr
phildohmen
Bingqing Cheng
Charly Medrano
Chris Vitkun
Gabriele Penazzi

May 2022

22.1 Added Real time electronic dynamics for xTB Hamiltonian Real time electronic dynamics for ran...

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Hourahine, Benjamin
Aradi, Bálint
Blum, Volker
Bonafé, Franco
Buccheri, Alexander
Camacho, Cristopher
Cevallos, Caterina
Deshaye, Megan Y.
Dumitrică, Traian
Dominguez, Adriel
Ehlert, Sebastian
Elstner, Marcus
van der Heide, Tammo
Hermann, Jan
Irle, Stephan
Kranz, J. J.
Köhler, Christof
Kowalczyk, Tim
Kubař, Tomáš
Lee, I. S.
Lutsker, Vitalij
Maurer, Reinhard J.
Min, Seung Kyu
Mitchell, Izaac
Negre, C.
Niehaus, Thomas A.
Niklasson, Anders M. N.
Page, Alister J.
Pecchia, Alessandro
Penazzi, Gabriele
Persson, Martin P.
Řezáč, Jan
Sánchez, Cristián G.
Sternberg, Michael
Stöhr, Martin
Stuckenberg, F.
Tkatchenko, Alexandre
Yu, V. W.-z.
Frauenheim, Thomas

July 2023

Added Non-adiabatic coupling vectors for linear response calculations Hellmann-Feynman testing for...

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

Steve Kaminski (2044861)
Timothy J. Giese (1311030)
Michael Gaus (1314363)
Darrin M. York (58145)
Marcus Elstner (394014)

September 2012

In this work, we augment the approximate density functional method SCC-DFTB (DFTB3) with the chemica...

Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges

CARNIMEO, Ivan
Cappelli, Chiara
Barone, Vincenzo

January 2015

A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartr...

dftbplus/dftbplus [DFTB+] : Release 17.1

Aradi, Bálint
Hourahine, Ben

June 2017

DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing m...

Direct computation of parameters for accurate polarizable force fields

Verstraelen, Toon
Vandenbrande, Steven
Ayers, Paul W

January 2014

We present an improved electronic linear response model to incorporate polarization and charge-trans...

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

Yan Zhang
Hai Lin
Donald G. Truhlar

January 2007

Abstract: The recently developed redistributed charge (RC) and redistributed charge and dipole (RCD)...

DFT-D4 release 2.5.0

Sebastian Ehlert
Eike Caldeweyher
Stefan Grimme

February 2020

Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...

Solution of universal nonrelativistic nuclear DFT equations in the Cartesian deformed harmonic-oscillator basis. (IX) HFODD (v3.06h): a new version of the program

Dobaczewski, J.
Bączyk, P.
Becker, P.
Bender, M.
Bennaceur, K.
Bonnard, J.
Gao, Y.
Idini, A.
Konieczka, M.
Kortelainen, M.
Próchniak, L.
Romero, A.M.
Satuła, W.
Shi, Y.
Werner, T.R.
Yu, L.F.

January 2021

International audienceWe describe the new version (v3.06h) of the code HFODD that solves the univers...

Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3

Jan Řezáč (1279317)

September 2017

The description of hydrogen bonds in the density-functional tight-binding (DFTB) method continues to...

grimme-lab/xtb: xtb version 6.3.0

Stefan Grimme
Christoph Bannwarth
Sebastian Ehlert

May 2020

Feature release with a novel method, new runtypes and more periodic boundary conditions. Many thanks...

DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations

Hourahine, B
Aradi, B
Blum, V
Bonafe, F
Buccheri, A
Camacho, C
Cevallos, C
Deshaye, MY
Dumitrica, T
Dominguez, A
Ehlert, S
Elstner, M
van der Heide, T
Hermann, J
Irle, S
Kranz, JJ
Kohler, C
Kowalczyk, T
Kubar, T
Lee, IS
Lutsker, V
Maurer, RJ
Min, SK
Mitchell, I
Negre, C
Niehaus, TA
Niklasson, AMN
Page, AJ
Pecchia, A
Penazzi, G
Persson, MP
Rezac, J
Sanchez, CG
Sternberg, M
Stohr, M
Stuckenberg, F
Tkatchenko, A
Yu, VWZ
Frauenheim, T

March 2020

DFTB+ is a versatile community developed open source software package offering fast and efficient me...

Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

Schauperl, Michael
Nerenberg, Paul S
Jang, Hyesu
Wang, Lee-Ping
Bayly, Christopher I
Mobley, David L
Gilson, Michael K

January 2020

The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method o...

Solution of universal nonrelativistic nuclear DFT equations in the Cartesian deformed harmonic-oscillator basis. (IX) HFODD (v3.06h) : a new version of the program

Dobaczewski, J.
Bączyk, P.
Becker, P.
Bender, M.
Bennaceur, K.
Bonnard, J.
Gao, Y.
Idini, A.
Konieczka, M.
Kortelainen, M.
Próchniak, L.
Romero, A. M.
Satuła, W.
Shi, Y.
Werner, T. R.
Yu, L. F.

January 2021

We describe the new version (v3.06h) of the code HFODD that solves the universal nonrelativistic nuc...

Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states

Volker Koch
Dirk Andrae

July 2013

We present static electric dipole polarizabilities αd(Z,N) from numerical nonrelativisti...

dftbplus/dftbplus: Release 22.1

Ben Hourahine
Bálint Aradi
Sebastian Ehlert
inseonglee
Alessandro Pecchia
Franco Bonafé
Jan Rezac
Jan Hermann
adrielDom
Tammo van der Heide
thomas-niehaus
Alex Buccheri
Julian J. Kranz
deshaym
Tomáš Kubař
Izaac Mitchell
quitocam
Helmut Wecke
Pibemanden
steinmig
Cristián G. Sánchez
Bálint Aradi
Caterina Cevallos
Eisuke Kawashima
Martin Stoehr
phildohmen
Bingqing Cheng
Charly Medrano
Chris Vitkun
Gabriele Penazzi

May 2022

22.1 Added Real time electronic dynamics for xTB Hamiltonian Real time electronic dynamics for ran...

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Hourahine, Benjamin
Aradi, Bálint
Blum, Volker
Bonafé, Franco
Buccheri, Alexander
Camacho, Cristopher
Cevallos, Caterina
Deshaye, Megan Y.
Dumitrică, Traian
Dominguez, Adriel
Ehlert, Sebastian
Elstner, Marcus
van der Heide, Tammo
Hermann, Jan
Irle, Stephan
Kranz, J. J.
Köhler, Christof
Kowalczyk, Tim
Kubař, Tomáš
Lee, I. S.
Lutsker, Vitalij
Maurer, Reinhard J.
Min, Seung Kyu
Mitchell, Izaac
Negre, C.
Niehaus, Thomas A.
Niklasson, Anders M. N.
Page, Alister J.
Pecchia, Alessandro
Penazzi, Gabriele
Persson, Martin P.
Řezáč, Jan
Sánchez, Cristián G.
Sternberg, Michael
Stöhr, Martin
Stuckenberg, F.
Tkatchenko, Alexandre
Yu, V. W.-z.
Frauenheim, Thomas

July 2023

Added Non-adiabatic coupling vectors for linear response calculations Hellmann-Feynman testing for...

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

Steve Kaminski (2044861)
Timothy J. Giese (1311030)
Michael Gaus (1314363)
Darrin M. York (58145)
Marcus Elstner (394014)

September 2012

In this work, we augment the approximate density functional method SCC-DFTB (DFTB3) with the chemica...

Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges

CARNIMEO, Ivan
Cappelli, Chiara
Barone, Vincenzo

January 2015

A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartr...

dftbplus/dftbplus [DFTB+] : Release 17.1

Aradi, Bálint
Hourahine, Ben

June 2017

DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing m...

Direct computation of parameters for accurate polarizable force fields

Verstraelen, Toon
Vandenbrande, Steven
Ayers, Paul W

January 2014

We present an improved electronic linear response model to incorporate polarization and charge-trans...

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

Yan Zhang
Hai Lin
Donald G. Truhlar

January 2007

Abstract: The recently developed redistributed charge (RC) and redistributed charge and dipole (RCD)...

DFT-D4 release 2.5.0

Sebastian Ehlert
Eike Caldeweyher
Stefan Grimme

February 2020

Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...

Solution of universal nonrelativistic nuclear DFT equations in the Cartesian deformed harmonic-oscillator basis. (IX) HFODD (v3.06h): a new version of the program

Dobaczewski, J.
Bączyk, P.
Becker, P.
Bender, M.
Bennaceur, K.
Bonnard, J.
Gao, Y.
Idini, A.
Konieczka, M.
Kortelainen, M.
Próchniak, L.
Romero, A.M.
Satuła, W.
Shi, Y.
Werner, T.R.
Yu, L.F.

January 2021

International audienceWe describe the new version (v3.06h) of the code HFODD that solves the univers...

Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3

Jan Řezáč (1279317)

September 2017

The description of hydrogen bonds in the density-functional tight-binding (DFTB) method continues to...

grimme-lab/xtb: xtb version 6.3.0

Stefan Grimme
Christoph Bannwarth
Sebastian Ehlert

May 2020

Feature release with a novel method, new runtypes and more periodic boundary conditions. Many thanks...

DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations

Hourahine, B
Aradi, B
Blum, V
Bonafe, F
Buccheri, A
Camacho, C
Cevallos, C
Deshaye, MY
Dumitrica, T
Dominguez, A
Ehlert, S
Elstner, M
van der Heide, T
Hermann, J
Irle, S
Kranz, JJ
Kohler, C
Kowalczyk, T
Kubar, T
Lee, IS
Lutsker, V
Maurer, RJ
Min, SK
Mitchell, I
Negre, C
Niehaus, TA
Niklasson, AMN
Page, AJ
Pecchia, A
Penazzi, G
Persson, MP
Rezac, J
Sanchez, CG
Sternberg, M
Stohr, M
Stuckenberg, F
Tkatchenko, A
Yu, VWZ
Frauenheim, T

March 2020

DFTB+ is a versatile community developed open source software package offering fast and efficient me...

Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

Schauperl, Michael
Nerenberg, Paul S
Jang, Hyesu
Wang, Lee-Ping
Bayly, Christopher I
Mobley, David L
Gilson, Michael K

January 2020

The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method o...

Solution of universal nonrelativistic nuclear DFT equations in the Cartesian deformed harmonic-oscillator basis. (IX) HFODD (v3.06h) : a new version of the program

Dobaczewski, J.
Bączyk, P.
Becker, P.
Bender, M.
Bennaceur, K.
Bonnard, J.
Gao, Y.
Idini, A.
Konieczka, M.
Kortelainen, M.
Próchniak, L.
Romero, A. M.
Satuła, W.
Shi, Y.
Werner, T. R.
Yu, L. F.

January 2021

We describe the new version (v3.06h) of the code HFODD that solves the universal nonrelativistic nuc...

Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states

Volker Koch
Dirk Andrae

July 2013

We present static electric dipole polarizabilities αd(Z,N) from numerical nonrelativisti...

dftbplus/dftbplus: Release 22.2

Abstract

Extracted data

dftbplus/dftbplus: Release 22.2

Abstract

Extracted data

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