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Journal Articles

The CRYSTAL code, 1976–2020 and beyond, a long story

J. Chem. Phys. 152, 204111 (2020)

https://doi.org/10.1063/5.0004892

Published: May 2020

View article titled, The CRYSTAL code, 1976–2020 and beyond, a long story

Journal Articles

Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case

Michael Springborg, Mohammad Molayem, Bernard Kirtman

J. Chem. Phys. 147, 104101 (2017)

https://doi.org/10.1063/1.5001261

Published: September 2017

View article titled, Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case

Journal Articles

Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO

David Lauvergnat, Josep M. Luis, Bernard Kirtman, Heribert Reis, André Nauts

J. Chem. Phys. 144, 084116 (2016)

https://doi.org/10.1063/1.4942172

Published: February 2016

View article titled, Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO

Journal Articles

Calculation of the dynamic first electronic hyperpolarizability β(−ω_σ; ω₁, ω₂) of periodic systems. Theory, validation, and application to multi-layer MoS₂

Lorenzo Maschio, Michel Rérat, Bernard Kirtman, Roberto Dovesi

J. Chem. Phys. 143, 244102 (2015)

https://doi.org/10.1063/1.4937770

Published: December 2015

View article titled, Calculation of the dynamic first electronic hyperpolarizability β(−ωσ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

Journal Articles

The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code

Bernard Kirtman, Michael Springborg, Michel Rérat, Mauro Ferrero, Valentina Lacivita, Roberto Orlando, Roberto Dovesi

AIP Conf. Proc. 1642, 193–196 (2015)

https://doi.org/10.1063/1.4906650

Published: January 2015

View article titled, The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code

Journal Articles

On the response of large systems to electrostatic fields

Michael Springborg, Bernard Kirtman

AIP Conf. Proc. 1642, 197–202 (2015)

https://doi.org/10.1063/1.4906651

Published: January 2015

View article titled, On the response of large systems to electrostatic fields

Journal Articles

Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: A model study

Jorge Vargas, Michael Springborg, Bernard Kirtman

J. Chem. Phys. 140, 054117 (2014)

https://doi.org/10.1063/1.4864038

Published: February 2014

View article titled, Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: A model study

Journal Articles

Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]

Lorenzo Maschio, Bernard Kirtman, Michel Rérat, Roberto Orlando, Roberto Dovesi

J. Chem. Phys. 139, 167101 (2013)

https://doi.org/10.1063/1.4826136

Published: October 2013

View article titled, Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]

Journal Articles

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

Lorenzo Maschio, Bernard Kirtman, Michel Rérat, Roberto Orlando, Roberto Dovesi

J. Chem. Phys. 139, 164101 (2013)

https://doi.org/10.1063/1.4824442

Published: October 2013

View article titled, Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

Journal Articles

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

Lorenzo Maschio, Bernard Kirtman, Michel Rérat, Roberto Orlando, Roberto Dovesi

J. Chem. Phys. 139, 164102 (2013)

https://doi.org/10.1063/1.4824443

Published: October 2013

View article titled, Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

Journal Articles

Implementation of a vector potential method in an ab initio Hartree-Fock code

Violina Tevekeliyska, Michael Springborg, Benoı̂t Champagne, Bernard Kirtman

AIP Conf. Proc. 1504, 627–630 (2012)

https://doi.org/10.1063/1.4771773

Published: December 2012

View article titled, Implementation of a vector potential method in an ab initio Hartree-Fock code

Journal Articles

Anharmonic vibrational analysis of water at CCSD(T) level: Comparison of traditional and explicitly correlated methods

Kalju Kahn, Bernard Kirtman, Jozef Noga, Seiichiro Ten-no

AIP Conf. Proc. 1504, 611–615 (2012)

https://doi.org/10.1063/1.4771771

Published: December 2012

View article titled, Anharmonic vibrational analysis of water at CCSD(T) level: Comparison of traditional and explicitly correlated methods

Journal Articles

Nonlinear optical properties and large amplitude anharmonic vibrational motions

Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman

AIP Conf. Proc. 1504, 607–610 (2012)

https://doi.org/10.1063/1.4771770

Published: December 2012

View article titled, Nonlinear optical properties and large amplitude anharmonic vibrational motions

Journal Articles

On the dependence of bulk properties on surfaces

Michael Springborg, Bernard Kirtman, Violina Tevekeliyska

AIP Conf. Proc. 1504, 567–572 (2012)

https://doi.org/10.1063/1.4771760

Published: December 2012

View article titled, On the dependence of bulk properties on surfaces

Journal Articles

Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems

Anna Pomogaeva, Michael Springborg, Bernard Kirtman, Feng Long Gu, Yuriko Aoki

AIP Conf. Proc. 1504, 563–566 (2012)

https://doi.org/10.1063/1.4771759

Published: December 2012

View article titled, Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems

Journal Articles

Calculation of the vibrational contribution to electronic properties

Bernard Kirtman

AIP Conf. Proc. 1504, 50–62 (2012)

https://doi.org/10.1063/1.4771703

Published: December 2012

View article titled, Calculation of the vibrational contribution to electronic properties

Journal Articles

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

Lorenzo Maschio, Bernard Kirtman, Roberto Orlando, Michel Rèrat

J. Chem. Phys. 137, 204113 (2012)

https://doi.org/10.1063/1.4767438

Published: November 2012

View article titled, Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

Journal Articles

On the response of large systems to electrostatic fields

Michael Springborg, Bernard Kirtman, Yi Dong, Violina Tevekeliyska

AIP Conf. Proc. 1461, 116–131 (2012)

https://doi.org/10.1063/1.4736878

Published: July 2012

View article titled, On the response of large systems to electrostatic fields

Journal Articles

Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method

Valentina Lacivita, Michel Rérat, Bernard Kirtman, Roberto Orlando, Matteo Ferrabone, Roberto Dovesi

J. Chem. Phys. 137, 014103 (2012)

https://doi.org/10.1063/1.4731266

Published: July 2012

View article titled, Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method

Journal Articles

Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems

Bernard Kirtman, Valentina Lacivita, Roberto Dovesi, Heribert Reis

J. Chem. Phys. 135, 154101 (2011)

https://doi.org/10.1063/1.3649945

Published: October 2011

View article titled, Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems

NARROW

Topics

The CRYSTAL code, 1976–2020 and beyond, a long story

Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case

Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO

Calculation of the dynamic first electronic hyperpolarizability β(−ω_σ; ω₁, ω₂) of periodic systems. Theory, validation, and application to multi-layer MoS₂

The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code

On the response of large systems to electrostatic fields

Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: A model study

Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

Implementation of a vector potential method in an ab initio Hartree-Fock code

Anharmonic vibrational analysis of water at CCSD(T) level: Comparison of traditional and explicitly correlated methods

Nonlinear optical properties and large amplitude anharmonic vibrational motions

On the dependence of bulk properties on surfaces

Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems

Calculation of the vibrational contribution to electronic properties

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

On the response of large systems to electrostatic fields

Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method

Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems

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