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

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2-Methyl-4-nitroaniline

(2014) Tomasz Seidler et al.   Journal of Chemical Theory and Computation

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

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Probing Symmetry Properties of Few-Layer MoS2 and h-BN by Optical Second-Harmonic Generation

(2013) Yilei Li et al.   NANO LETTERS

Second harmonic microscopy of monolayer MoS2

(2013) Nardeep Kumar et al.   PHYSICAL REVIEW B

Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors

(2012) A. Kumar et al.   EUROPEAN PHYSICAL JOURNAL B

Comparison of self-consistent field convergence acceleration techniques

(2012) Alejandro J. Garza et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

(2012) Qing Hua Wang et al.   Nature Nanotechnology

The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn–Sham Scheme

(2011) Roberto Orlando et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

(2010) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of two-dimensional crystals fromab initiotheory

(2009) S. Lebègue et al.   PHYSICAL REVIEW B

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analysis of vector potential approach for calculating linear and nonlinear responses of infinite periodic systems to a finite static external electric field

(2008) Michael Springborg et al.   PHYSICAL REVIEW B

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM