Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physreva.42.6831 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
The structural, stability, electronic, optical and thermodynamic properties of MoX (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first-principle study.
J Mol Model
March 2024
Department of Electronics and Communication Engineering, Graphic Era (Deemed to be University), Dehradun, Uttarakhand, India.
Context: The new equations have been developed for the structural and electronic properties using the plasmon calculations for the first time for 2-D MoX structures. Literature shows still an extensive study is required on the stability and optical properties of MoX2 under different hydrostatic pressures and thermal properties under different temperatures using the first principles, for electronic industrial applications. The stability is analyzed using binding energy and phonon calculations.
View Article and Find Full Text PDFBasis-Set-Error-Free Random-Phase Approximation Correlation Energies for Atoms Based on the Sternheimer Equation.
J Chem Theory Comput
October 2023
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
The finite basis set errors for all-electron random-phase approximation (RPA) correlation energy calculations are analyzed for isolated atomic systems. We show that, within the resolution-of-identity (RI) RPA framework, the major source of the basis set errors is the incompleteness of the single-particle atomic orbitals used to expand the Kohn-Sham eigenstates, instead of the auxiliary basis set (ABS) to represent the density response function χ and the bare Coulomb operator . By solving the Sternheimer equation for the first-order wave function on a dense radial grid, we are able to eliminate the major error─the incompleteness error of the single-particle atomic basis set─for atomic RPA calculations.
View Article and Find Full Text PDFReal-time time-dependent self-consistent field methods with dynamic magnetic fields.
J Chem Phys
September 2023
School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
The first finite basis set implementation of the real-time time-dependent self-consistent field method in a dynamic (time-dependent) magnetic field using London atomic orbitals (LAOs) is presented. The accuracy of the finite basis approach using LAOs is benchmarked against numerical results from the literature for the hydrogen atom and H2 in the presence of rapidly oscillating magnetic fields. This comparison is used to inform the choice of appropriate basis sets for studies under such conditions.
View Article and Find Full Text PDFEvaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states.
J Chem Phys
February 2022
Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, USA.
Due to the sheer size of chemical and materials space, high-throughput computational screening thereof will require the development of new computational methods that are accurate, efficient, and transferable. These methods need to be applicable to electron configurations beyond ground states. To this end, we have systematically studied the applicability of quantum alchemy predictions using a Taylor series expansion on quantum mechanics (QM) calculations for single atoms with different electronic structures arising from different net charges and electron spin multiplicities.
View Article and Find Full Text PDFCharge density of 4-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]thiazole-2(3H)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study.
Acta Crystallogr B Struct Sci Cryst Eng Mater
June 2020
Institute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak Technical University of Technology in Bratislava, Radlinského 9, Bratislava, SK-81237, Slovak Republic.
The structure of 4-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]thiazole-2(3H)-thione (MTTOTHP) was investigated using X-ray diffraction and computational chemistry methods for determining properties of the nitrogen-oxygen bond, which is the least stable entity upon photochemical excitation. Experimentally measured structure factors have been used to determine and characterize charge density via the multipole model (MM) and the maximum entropy method (MEM). Theoretical investigation of the electron density and the electronic structure has been performed in the finite basis set density functional theory (DFT) framework.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!