High order forces and nonlocal operators in a Kohn–Sham Hamiltonian

Literature Information

Publication Date 2015-06-24
DOI 10.1039/C5CP02561C
Impact Factor 3.676
Authors

N. Scott Bobbitt, Grady Schofield, Charles Lena, James R. Chelikowsky


View Original

Abstract

Real space pseudopotentials have a number of advantages in solving for the electronic structure of materials. These advantages include ease of implementation, implementation on highly parallel systems, and great flexibility for describing partially periodic systems. One limitation of this approach, shared by other electronic structure methods, is the slow convergence of interatomic forces when compared to total energies. For real space methods, this requires a fine grid to converge a solution of the Kohn–Sham problem, which is accompanied by concurrent increase in memory and additional matrix-vector multiplications. Here we introduce a method to expedite the computation of interatomic forces by employing a high order integration technique. We demonstrate the usefulness of this technique by calculating accurate bond lengths and vibrational frequencies for molecules and nanocrystals without using fine real space grids.

Related Literature

SFG analysis of surface bound proteins: a route towards structure determination

Tobias Weidner

2013-05-21 Perspective

DOI: 10.1039/C3CP50880C

Can mitochondrial dysfunction be initiated by dissociative electron attachment to xenobiotics?

Stanislav A. Pshenichnyuk

2013-04-08 Paper

DOI: 10.1039/C3CP50614B

Amyloid-β–neuropeptide interactions assessed by ion mobility-mass spectrometry

Molly T. Soper, Alaina S. DeToma, Suk-Joon Hyung, Brandon T. Ruotolo

2013-04-15 Paper

DOI: 10.1039/C3CP50721A

Quantitative studies of adsorbate dynamics at noble metal electrodes by in situ Video-STM

Yaw-Chia Yang, Olaf M. Magnussen

2013-04-19 Paper

DOI: 10.1039/C3CP51027A

Orbital-based insights into parallel-displaced and twisted conformations in π–π interactions

Patricia B. Lutz, Craig A. Bayse

2013-03-21 Paper

DOI: 10.1039/C3CP51077H

Self-assembled G-quadruplex nanostructures: AFM and voltammetric characterization

Ana-Maria Chiorcea-Paquim, Paulina Viegas Santos, Ramon Eritja, Ana Maria Oliveira-Brett

2013-05-03 Paper

DOI: 10.1039/C3CP50866H

Design and biophysical characterization of atrazine-sensing peptides mimicking the Chlamydomonas reinhardtiiplastoquinone binding niche

Viviana Scognamiglio, Pasquale Stano, Amina Antonacci, Maya Dimova Lambreva, Giorgio Pochetti, Maria Teresa Giardi, Giuseppina Rea

2013-06-03 Paper

DOI: 10.1039/C3CP51955D

Insights into protein misfolding and amyloidogenesis

2013-05-14 Editorial

DOI: 10.1039/C3CP90062B

Inside front cover

Cover

DOI: 10.1039/C3CP90068A

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

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.