Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando… - Wiley …, 2018 - Wiley Online Library
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
The CRYSTAL code, 1976–2020 and beyond, a long story
CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …
Large-scale condensed matter DFT simulations: performance and capabilities of the CRYSTAL code
Nowadays, the efficient exploitation of high-performance computing resources is crucial to
extend the applicability of first-principles theoretical methods to the description of large …
extend the applicability of first-principles theoretical methods to the description of large …
Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China
H Shang, F Li, Y Zhang, L Zhang, Y Fu, Y Gao… - Proceedings of the …, 2021 - dl.acm.org
Raman spectroscopy provides chemical and compositional information that can serve as a
structural fingerprint for various materials. Therefore, simulations of Raman spectra …
structural fingerprint for various materials. Therefore, simulations of Raman spectra …
Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties
This paper reports the fully-relaxed lattice and electronic structures, vibrational spectra, and
hyperfine coupling constants of the substitutional N s defect in diamond, derived from B3LYP …
hyperfine coupling constants of the substitutional N s defect in diamond, derived from B3LYP …
Mechanistic understanding of efficient electrocatalytic hydrogen evolution reaction on a 2D monolayer WSSe Janus transition metal dichalcogenide
Ultrathin two-dimensional Janus transition metal dichalcogenides (2D JTMDs) have
attracted much attention due to their potential applications in electrocatalysis, sensors, and …
attracted much attention due to their potential applications in electrocatalysis, sensors, and …
Interactions of noxious molecules on a single gold atom decorated an ultra-small carbon nanotube: A density functional theory study
R Jonuarti - Sensors and Actuators A: Physical, 2021 - Elsevier
We investigated the interaction of five noxious molecules such as CO, CO 2, H 2 S, NO 2,
and SO 2 on a single gold (Au) atom decorated an ultra-small (5, 5) CNT using the density …
and SO 2 on a single gold (Au) atom decorated an ultra-small (5, 5) CNT using the density …
The VN 3 H defect in diamond: a quantum-mechanical characterization
The VN3H defect in diamond (a vacancy surrounded by three nitrogen and one carbon
atoms, the latter being saturated by a hydrogen atom) is investigated quantum-mechanically …
atoms, the latter being saturated by a hydrogen atom) is investigated quantum-mechanically …
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
The VN 2− defect in diamond consists of a vacancy surrounded by two substitutional
nitrogen atoms, which lower the local symmetry from T d to C 2v. Calculations of the doublet …
nitrogen atoms, which lower the local symmetry from T d to C 2v. Calculations of the doublet …
The characterization of the VNxHy defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation
The six possible VN x H y defects in diamond (a vacancy surrounded by x= 1 to 3 a vacancy
surrounded by x= 1 to 3 nitrogens and y= 1 to 4-x hydrogens) are investigated at the …
surrounded by x= 1 to 3 nitrogens and y= 1 to 4-x hydrogens) are investigated at the …