scholarly journals Real-space numerical grid methods in quantum chemistry

2015 ◽  
Vol 17 (47) ◽  
pp. 31357-31359 ◽  
Author(s):  
Luca Frediani ◽  
Dage Sundholm
Keyword(s):  
Quantum Chemistry ◽  
Recent Progress ◽  
Real Space ◽  
Numerical Grid ◽  
Issue Reports

This themed issue reports on recent progress in the fast developing field of real-space numerical grid methods in quantum chemistry.

scholarly journals ACE-Molecule: An open-source real-space quantum chemistry package

2020 ◽  
Vol 152 (12) ◽  
pp. 124110 ◽  
Author(s):  
Sungwoo Kang ◽  
Jeheon Woo ◽  
Jaewook Kim ◽  
Hyeonsu Kim ◽  
Yongjun Kim ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
Real Space

Real-space quasi-relativistic quantum chemistry

2020 ◽  
Vol 1175 ◽  
pp. 112711 ◽  
Author(s):  
Joel Anderson ◽  
Robert J. Harrison ◽  
Bryan Sundahl ◽  
W. Scott Thornton ◽  
Gregory Beylkin
Keyword(s):  
Quantum Chemistry ◽  
Relativistic Quantum ◽  
Real Space ◽  
Relativistic Quantum Chemistry

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

2018 ◽  
Vol 230 ◽  
pp. 21-26 ◽  
Author(s):  
Jaewook Kim ◽  
Sungwoo Kang ◽  
Jaechang Lim ◽  
Sang-Yeon Hwang ◽  
Woo Youn Kim
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Real Space ◽  
Numerical Grid ◽  
Hybrid Density Functional

Recent progress in quantum chemistry of hetero[8]circulenes

2017 ◽  
Vol 115 (17-18) ◽  
pp. 2218-2230 ◽  
Author(s):  
Nataliya N. Karaush ◽  
Gleb V. Baryshnikov ◽  
Valentina A. Minaeva ◽  
Hans Ågren ◽  
Boris F. Minaev
Keyword(s):  
Quantum Chemistry ◽  
Recent Progress

scholarly journals Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals

2015 ◽  
Vol 17 (47) ◽  
pp. 31434-31443 ◽  
Author(s):  
Jaewook Kim ◽  
Kwangwoo Hong ◽  
Sunghwan Choi ◽  
Sang-Yeon Hwang ◽  
Woo Youn Kim
Keyword(s):  
Configuration Interaction ◽  
Grid Method ◽  
Real Space ◽  
Program Code ◽  
The Real ◽  
Hartree Fock ◽  
Numerical Grid

We developed a program code of CIS based on a numerical grid method and showed that Kohn–Sham orbitals from the Krieger–Li–Iafrate (KLI) approximation provide better reference configurations for CIS than the standard Hartree–Fock and Kohn–Sham orbitals.

Optical spectroscopy coupled with mass spectrometry methods

2015 ◽  
Vol 17 (39) ◽  
pp. 25672-25675 ◽  
Author(s):  
Anne Zehnacker
Keyword(s):  
Mass Spectrometry ◽  
Optical Spectroscopy ◽  
Recent Progress ◽  
Issue Reports

This themed issue reports on recent progress in the fast developing field of spectroscopy of ions by means of mass spectrometry coupled with optical spectroscopy. It focuses on both the experimental and theoretical aspects of this topic.

scholarly journals Magnetic topological quantum chemistry

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Luis Elcoro ◽  
Benjamin J. Wieder ◽  
Zhida Song ◽  
Yuanfeng Xu ◽  
Barry Bradlyn ◽  
...  
Keyword(s):  
Group Theory ◽  
Quantum Chemistry ◽  
Real Space ◽  
Crystalline Solids ◽  
Electronic Band ◽  
Space Groups ◽  
Topological Quantum ◽  
Anomalous Surface ◽  
Theoretic Characterization ◽  
Group Theoretic Characterization

AbstractFor over 100 years, the group-theoretic characterization of crystalline solids has provided the foundational language for diverse problems in physics and chemistry. However, the group theory of crystals with commensurate magnetic order has remained incomplete for the past 70 years, due to the complicated symmetries of magnetic crystals. In this work, we complete the 100-year-old problem of crystalline group theory by deriving the small corepresentations, momentum stars, compatibility relations, and magnetic elementary band corepresentations of the 1,421 magnetic space groups (MSGs), which we have made freely accessible through tools on the Bilbao Crystallographic Server. We extend Topological Quantum Chemistry to the MSGs to form a complete, real-space theory of band topology in magnetic and nonmagnetic crystalline solids – Magnetic Topological Quantum Chemistry (MTQC). Using MTQC, we derive the complete set of symmetry-based indicators of electronic band topology, for which we identify symmetry-respecting bulk and anomalous surface and hinge states.

Recent Progress in Quantum Chemistry Modeling on the Pyrolysis Mechanisms of Lignocellulosic Biomass

2020 ◽  
Vol 34 (9) ◽  
pp. 10384-10440 ◽  
Author(s):  
Bin Hu ◽  
Bing Zhang ◽  
Wen-luan Xie ◽  
Xiao-yan Jiang ◽  
Ji Liu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Lignocellulosic Biomass ◽  
Recent Progress ◽  
Chemistry Modeling
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