External orthogonality in subsystem time-dependent density functional theory
Literature Information
Dhabih V. Chulhai, Lasse Jensen
Subsystem density functional theory (subsystem DFT) is a DFT partitioning method that is exact in principle, but depends on approximations to the kinetic energy density functional (KEDF). One may avoid the use of approximate KEDFs by ensuring that the inter-subsystem molecular orbitals are orthogonal, termed external orthogonality (EO). We present a method that extends a subsystem DFT method, that includes EO, into the time-dependent DFT (TDDFT) regime. This method therefore removes the need for approximations to the kinetic energy potential and kernel, and we show that it can accurately reproduce the supermolecular TDDFT results for weakly and strongly coupled subsystems, and for systems with strongly overlapping densities (where KEDF approximations traditionally fail).
Related Literature
ZnO modified ZSM-5 and Y zeolites fabricated by atomic layer deposition for propane conversion
Ting Gong, Lijun Qin, Jian Lu, Hao Feng
DOI: 10.1039/C5CP05043J
Micromechanical measurements of the effect of surfactants on cyclopentane hydrate shell properties
Erika P. Brown, Carolyn A. Koh
DOI: 10.1039/C5CP06071K
Stability of two-dimensional PN monolayer sheets and their electronic properties
ShuangYing Ma, Chaoyu He, L. Z. Sun, Haiping Lin, Youyong Li, K. W. Zhang
DOI: 10.1039/C5CP05901A
Strain tuning of the charge density wave in monolayer and bilayer 1T-TaS2
Li-Yong Gan, Li-Hong Zhang, Qingyun Zhang, Chun-Sheng Guo, Udo Schwingenschlögl
DOI: 10.1039/C5CP05695K
Experimental evidence for the influence of charge on the adsorption capacity of carbon dioxide on charged fullerenes
Stefan Ralser, Alexander Kaiser, Michael Probst, Johannes Postler, Michael Renzler, Diethard K. Bohme, Paul Scheier
DOI: 10.1039/C5CP06587A
The effect of Mg2+ incorporation on the structure of calcium carbonate clusters: investigation by the anharmonic downward distortion following method
Satoshi Maeda, Takaya Nagai
DOI: 10.1039/C5CP05139H
Two equivalent methyl internal rotations in 2,5-dimethylthiophene investigated by microwave spectroscopy
Vinh Van, Wolfgang Stahl, Ha Vinh Lam Nguyen
DOI: 10.1039/C5CP03513A
Structural and electronic properties of ZnO/GaN heterostructured nanowires from first-principles study
Yang Zhang, Dang-Qi Fang, Sheng-Li Zhang, Rao Huang, Yu-Hua Wen
DOI: 10.1039/C5CP06564J
Deviation of polarity from linearity in liquid mixtures containing an ionic liquid
Vijay Beniwal, Shashi K. Shukla, Anil Kumar
DOI: 10.1039/C5CP05921F
Unexpectedly large impact of van der Waals interactions on the description of heterogeneously catalyzed reactions: the water gas shift reaction on Cu(321) as a case example
Hèctor Prats, Pablo Gamallo, Ramón Sayós, Francesc Illas
DOI: 10.1039/C5CP06863K
You might also like
How should waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane be handled?
Waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane (...
How is 7-Fluoro-4-isoquinolinecarboxylic acid (CAS: 1841081-40-0) typically synthesized?
7-Fluoro-4-isoquinolinecarboxylic acid can be synthesized via a multi-step proce...
What are the physical and chemical properties of 2,3,5,6-Tetrabromothieno[3,2-b]thiophene (CAS: 124638-53-5)?
2,3,5,6-Tetrabromothieno[3,2-b]thiophene is a crystalline compound with a high m...
Is 1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (CAS: 1542705-92-9) safe?
1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indol...
What is the market or research trend for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3-methyl-4-oxo- (CAS: 113942-30-6)?
The market for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3...
What is 3-(Triisopropylsilyl)propiolaldehyde (CAS: 163271-80-5)?
3-(Triisopropylsilyl)propiolaldehyde is a synthetic organic compound with the CA...
What regulatory guidelines apply to 6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1)?
6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1) is subject to various regu...
How should waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)acetic acid (CAS: 885272-91-3) be handled?
Waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piper...
What are the physical and chemical properties of N,N'-4,4'-Biphenyldiyldiisonicotinamide (CAS: 55119-40-9)?
N,N'-4,4'-Biphenyldiyldiisonicotinamide is a white crystalline solid with a mole...
What industries use 6-Bromo-8-fluoro-2-quinazolinol (CAS: 1036756-15-6)?
6-Bromo-8-fluoro-2-quinazolinol is primarily used in the pharmaceutical industry...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














