An adaptive finite-element method for large-scale ab initio molecular dynamics simulations

Literature Information

Publication Date 2015-04-20
DOI 10.1039/C5CP00320B
Impact Factor 3.676
Authors

Eiji Tsuchida, Yoong-Kee Choe, Takahiro Ohkubo


View Original

Abstract

We present the current status of the finite-element method for large-scale atomistic simulations based on the density-functional theory. After a brief overview of our formulation, we describe recent developments, including the optimal choice of adaptive coordinates, an efficient implementation of the ground-state calculations, and a remedy for the eggbox effect. As a new application of our formulation, we present ab initio molecular dynamics simulations on sulfonated poly(4-phenoxybenzoyl-1,4-phenylene) (SPPBP), which is a typical example of polymer electrolyte membranes for fuel cells.

Related Literature

A chiral pentanidium and pyridinyl-sulphonamide ion pair as an enantioselective organocatalyst for Steglich rearrangement

Ziqi Yang, Chaoran Xu, Xianxian Zhou, Choon Wee Kee, Choon-Hong Tan

2023-11-09 Edge Article

DOI: 10.1039/D3SC04397E

Visible light-mediated halogenation of organic compounds

Alexey A. Festa, Olga A. Storozhenko, Leonid G. Voskressensky

2023-11-17 Review Article

DOI: 10.1039/D3CS00366C

Enantioselective and collective total synthesis of pentacyclic 19-nor-clerodanes

Zhi-Mao Zhang, Junliang Zhang, Quan Cai

2023-10-23 Edge Article

DOI: 10.1039/D3SC04335E

Inside front cover

2023-12-11 Cover

DOI: 10.1039/D3CS90098C

Nickel-catalysed asymmetric hydromonofluoromethylation of 1,3-enynes for enantioselective construction of monofluoromethyl-tethered chiral allenes

Ying Zhang, Jimin Yang, Yu-Long Ruan, Ling Liao, Chuang Ma

2023-10-23 Edge Article

DOI: 10.1039/D3SC04474B

Recent advances in Pd-catalyzed asymmetric cyclization reactions

Quanpu Wang, Chao Fang

2023-12-18 Review Article

DOI: 10.1039/D3CS00489A

Mechanisms and models for water transport in reverse osmosis membranes: history, critical assessment, and recent developments

Hanqing Fan, Xinglin Lu, Menachem Elimelech

2023-10-27 Tutorial Review

DOI: 10.1039/D3CS00395G

Photochemical halogen-bonding assisted carbothiophosphorylation reactions of alkenyl and 1,3-dienyl bromides

Helena F. Piedra, Victoria Gebler, Carlos Valdés, Manuel Plaza

2023-10-30 Edge Article

DOI: 10.1039/D3SC05263J

Heterogenization of molecular catalysts within porous solids: the case of Ni-catalyzed ethylene oligomerization from zeolites to metal–organic frameworks

Rémy Rajapaksha, Partha Samanta, Elsje Alessandra Quadrelli, Jérôme Canivet

2023-10-30 Review Article

DOI: 10.1039/D3CS00188A

You might also like

Compound Q&A

What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?

(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...

23930-19-0(3alpha,5alpha)-3-Hy...
Compound Q&A

What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?

The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...

546141-56-44-Amino-6-chloro-2-p...
Compound Q&A

Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?

Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...

24472-88-6(2-Benzoylethyl)trim...
Compound Q&A

Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?

N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...

393-12-4N-[4-Nitro-3-(triflu...
Compound Q&A

Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?

There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...

4605-14-5N,N'-Bis(3-aminoprop...
Compound Q&A

What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?

When handling Aluminium trihexadecanoate, it is important to use appropriate per...

555-35-1Aluminium trihexadec...
Compound Q&A

What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?

(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...

52188-11-1(1,1-Dioxido-3-oxo-1...
Compound Q&A

Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?

Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...

3123-97-55,5-dimethyloxolan-2...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.