From molecules to solids with the DMol3 approach

B. Delley

doi:10.1063/1.1316015

journal article Nov 08, 2000

From molecules to solids with the DMol3 approach

B. Delley

The Journal of Chemical Physics Vol. 113 No. 18 pp. 7756-7764 · AIP Publishing

View at Publisher Save 10.1063/1.1316015

Abstract

Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets. The method is applied to calculations of the enthalpy of formation of a set of molecules and solids. We find that the present numerical localized basis sets yield improved results as compared to previous results for the same functionals. Enthalpies for the formation of H, N, O, F, Cl, and C, Si, S atoms from the thermodynamic reference states are calculated at the same level of theory. It is found that the performance in predicting molecular enthalpies of formation is markedly improved for the Perdew–Burke–Ernzerhof [Phys. Rev. Lett. 77, 3865 (1996)] functional.

Topics

No keywords indexed for this article. Browse by subject →

References

36

[1]

J. Chem. Phys. (1990) 10.1063/1.458452

[2]

J. Phys. Chem. (1996) 10.1021/jp952713n

[3]

Phys. Rev. B (1983) 10.1103/physrevb.27.2132

[4]

Phys. Rev. B (1985) 10.1103/physrevb.31.1770

[5]

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

Jan Andzelm, Christoph Kölmel, Andreas Klamt

The Journal of Chemical Physics 1995 10.1063/1.469990

[6]

J. Comput. Chem. (1996) 10.1002/(sici)1096-987x(19960715)17:9<1152::aid-jcc7>3.0.co;2-r

[7]

Int. J. Quantum Chem. (1998) 10.1002/(sici)1097-461x(1998)69:3<423::aid-qua19>3.0.co;2-2

[8]

Phys. Rev. B (1989) 10.1103/physrevb.40.3979

[9]

Phys. Rev. Lett. (1982) 10.1103/physrevlett.48.1494

[10]

Phys. Rev. B (1991) 10.1103/physrevb.44.8503

[11]

J. Chem. Phys. (1987) 10.1063/1.452288

[12]

Mol. Phys. (1993) 10.1080/00268979300103121

[13]

J. Chem. Phys. (1985) 10.1063/1.448263

[14]

Phys. Rev. B (1976) 10.1103/physrevb.13.5188

[15]

Phys. Rev. B (1994) 10.1103/physrevb.49.16223

[16]

Chem. Phys. Lett. (1992) 10.1016/0009-2614(92)85009-y

[17]

Density-functional exchange-energy approximation with correct asymptotic behavior

A. D. Becke

Physical Review A 1988 10.1103/physreva.38.3098

[18]

[19]

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang

Physical Review B 1992 10.1103/physrevb.45.13244

[20]

J. Chem. Phys. (1986) 10.1063/1.450689

[21]

Chem. Rev. (1988) 10.1021/cr00085a006

[22]

[23]

Nature (London) (1975) 10.1038/258136a0

[24]

J. Chem. Soc., Faraday Trans. (1976) 10.1039/f29767200446

[25]

Phys. Rev. B (1991) 10.1103/physrevb.44.13298

[26]

Physica B (1991)

[27]

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof

Physical Review Letters 1996 10.1103/physrevlett.77.3865

[28]

Phys. Rev. B (1997) 10.1103/physrevb.56.7197

[29]

[30]

J. Chem. Phys. (1997) 10.1063/1.475105

[31]

J. Chem. Phys. (2000) 10.1063/1.480732

[32]

Phys. Rev. B (1984) 10.1103/physrevb.29.6996

[33]

Acta Crystallogr., Sect. C: Cryst. Struct. Commun. (1987) 10.1107/s0108270187088152

[34]

J. Chem. Phys. (1997) 10.1063/1.473182

[35]

J. Chem. Phys. (1997)

[36]

Phys. Rev. B (1998) 10.1103/physrevb.58.11266

Cited By

10,310

Two-dimensional metallic Si2BC as a promising and high-performance anode material for magnesium-ion batteries: A DFT study

Qamar Abuhassan, Mohamed Abu Shuheil · 2026

Computational and Theoretical Chemi...

Resolving Competitive Adsorption Pathways on Ir-WSe 2 Nanosheets via DFT Simulations for Ultra-Selective NO Recognition in Harsh Environments

Siyu Zhang, Lin Tao · 2026

ACS Applied Nano Materials

Enhancing the dehydrogenation behavior of the LiAlH4(100) surface through transition metal doping (TM=Co, Ti, Pt, and Pd)

Youwang Zhu, Yong Pan · 2026

International Journal of Hydrogen E...

Simulon: An AI ‐Assisted, PyTorch ‐Native Framework of Molecular Dynamics and Modeling

Zexing Jin, Xiaobo Sun · 2026

Journal of Computational Chemistry

Benzyltrimethylammonium Chloride-Assisted Positive Electrolyte Optimization for Advanced Vanadium Flow Batteries

Zhuo Liu, Zhi-Bin Nong · 2026

ACS Applied Energy Materials

Enabling durable circular reuse of sulfur in asphalt by revealing the mechanisms of photochemical and moisture-driven degradation

Saghar Parikhah Zarmehr, Farideh Pahlavan · 2026

Journal of Industrial and Engineeri...

Polydopamine surface-imprinted and chitosan-polyethyleneimine-scaffolded COF aerogel for efficient aflatoxins removal from infant foods

Yan Sun, Xiujuan Wang · 2026

Food Chemistry

Scale inhibition mechanism of tetrasodium aspartate diacetate on heat transfer surfaces: Insights from electrochemical experiments, quantum chemical calculations, and molecular dynamics simulations

Yu Zhao, Xu Yao · 2026

International Communications in Hea...

Theoretical investigation of Ag2O- and ZnO-modified ZrSSe monolayer for lithium-ion battery thermal runaway gas detection

Feng Yang, Zhuo Chen · 2026

Colloids and Surfaces A: Physicoche...

Data‐driven ionic liquid design for methane dehydration: Multi‐feature fusion modeling and molecular insights

Fei Zhao, Bin Jiang · 2026

AIChE Journal

Study on the formation mechanism of oxygen vacancy and composition regulation strategy in Ni/Ce1-xZrxO2 catalysts

Zeyu Guo, Lizhang Zhu · 2026

Applied Surface Science

Controlled separation of Xe/Kr on BC3 monolayer by applying an electric field: A DFT study

Qu Mengnan, Qian Wenbin · 2026

Journal of Materials Science

Flexible light-emitting diodes with EQE approaching 26.4% from horizontal dipole-oriented metal nanoclusters

Zhenyu Wang, Yingguo Yang · 2026

Nature Communications

Single-atom Ti doping on boron nitride monolayers with different defects as an efficient catalyst for nitrogen fixation

Xuyun Zhang, Keqi Ding · 2026

Colloids and Surfaces A: Physicoche...

Machine learning-powered high-throughput designing and screening of electrocatalysts for nitrate reduction to ammonia

Yahui Li, Ying Wang · 2026

Chemical Engineering Journal

DFT insights into B3C2N3 nanosheets: A promising biosensor for the earliest stage detection of exhaled breath biomarkers in lung cancer

Aqeel Mohsin Ali, Ahmed Majeed Jaseem · 2026

Surface Science

Adsorption of 13 Gases on h ‐Be 2 P 4 Nanosheet and Its Possibility to Effectively Detect Toxic Gases

Yang‐Xin Yu · 2026

ChemPhysChem

N-doped ZIF-8-derived porous carbon for efficient electrochemical adsorption and recovery of bromide ions from brines: Performance and mechanism

Chang Liu, Xing Luo · 2026

Chemical Engineering Journal

Succinonitrile‐Rich Electrolyte Solvation Structure Enables Wide‐Temperature‐Range Operation of Lithium‐Metal Batteries

Saehun Kim, Donghee Lee · 2025

Small Methods

The calcined Mg-Al hydrotalcite for copper adsorption and passivation of copper-contaminated soil

Chun-Yan Cao, Ming-Hui Nie · 2025

Process Safety and Environmental Pr...

Metrics

10,310

Citations

36

References

Details

Published: Nov 08, 2000
Vol/Issue: 113(18)
Pages: 7756-7764

Authors

B

B. Delley

Paul Scherrer Institut, WHGA/123, CH-5232 Villigen PSI, Switzerland

Cite This Article

B. Delley (2000). From molecules to solids with the DMol3 approach. The Journal of Chemical Physics, 113(18), 7756-7764. https://doi.org/10.1063/1.1316015

From molecules to solids with the DMol3 approach

You May Also Like