First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach

2018 ◽  
Vol 211 ◽  
pp. 253-274 ◽  
Author(s):  
Johannes Hoja ◽  
Alexandre Tkatchenko
Keyword(s):  
First Principles ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Crystal Structure Prediction ◽  
Free Energies ◽  
Many Body ◽  
Dispersion Effects ◽  
Stability Ranking ◽  
Exact Exchange ◽  
The Impact

We discuss the impact of many-body dispersion effects, exact exchange, and vibrational free energies on a crystal structure prediction procedure applicable to pharmaceutically relevant systems. Furthermore, we show that this procedure is generally robust and the used approximations lead on average to changes of relative stabilities of only 1–2 kJ mol−1.

scholarly journals Reliable and practical computational description of molecular crystal polymorphs

2019 ◽  
Vol 5 (1) ◽  
pp. eaau3338 ◽  
Author(s):  
Johannes Hoja ◽  
Hsin-Yu Ko ◽  
Marcus A. Neumann ◽  
Roberto Car ◽  
Robert A. DiStasio ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Sampling Strategy ◽  
Computational Prediction ◽  
Crystal Structure Prediction ◽  
Free Energies ◽  
Blind Test ◽  
Ranking Strategy ◽  
Excellent Stability

Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield profound insight into drug development in terms of the existence and likelihood of late-appearing polymorphs. However, the computational prediction of molecular crystal polymorphs is highly challenging due to the high dimensionality of conformational and crystallographic space accompanied by the need for relative free energies to within 1 kJ/mol per molecule. In this study, we combine the most successful crystal structure sampling strategy with the most successful first-principles energy ranking strategy of the latest blind test of organic crystal structure prediction methods. Specifically, we present a hierarchical energy ranking approach intended for the refinement of relative stabilities in the final stage of a crystal structure prediction procedure. Such a combined approach provides excellent stability rankings for all studied systems and can be applied to molecular crystals of pharmaceutical importance.

scholarly journals GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

2018 ◽  
Vol 14 (4) ◽  
pp. 2246-2264 ◽  
Author(s):  
Farren Curtis ◽  
Xiayue Li ◽  
Timothy Rose ◽  
Álvaro Vázquez-Mayagoitia ◽  
Saswata Bhattacharya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
First Principles ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Crystal Structure Prediction

scholarly journals Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39650-39656 ◽  
Author(s):  
Yuan Liu ◽  
Shunbo Hu ◽  
Riccarda Caputo ◽  
Kaitong Sun ◽  
Yongchang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Stability ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Transition Sequence ◽  
Trigonal Structure ◽  
Cubic Structure

Through first-principles simulations, we suggest the phase stability of the allotropic transition sequence of tellurium from the trigonal structure up to the cubic structure.

Tetragonal and trigonal Mo2B2 monolayers: two new low-dimensional materials for Li-ion and Na-ion batteries

2019 ◽  
Vol 21 (9) ◽  
pp. 5178-5188 ◽  
Author(s):  
Tao Bo ◽  
Peng-Fei Liu ◽  
Junrong Zhang ◽  
Fangwei Wang ◽  
Bao-Tian Wang
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Structure Prediction ◽  
Lattice Dynamics ◽  
Anode Materials ◽  
Crystal Structure Prediction ◽  
Prediction Technique ◽  
Li Ion ◽  
Low Dimensional ◽  
Low Dimensional Materials

In this study, we report two new Mo2B2 monolayers and investigate their stabilities, electronic structures, lattice dynamics, and properties as anode materials for energy storage by using the crystal structure prediction technique and first-principles method.

scholarly journals Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory

Crystals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 40
Author(s):  
Pralok K. Samanta ◽  
Christian J. Burnham ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Structure Prediction ◽  
Density Functional ◽  
Applied Pressure ◽  
External Pressure ◽  
Crystal Structure Prediction ◽  
Functional Theory ◽  
Stability Ranking ◽  
High Level ◽  
Basin Hopping

In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the reported ice polymorphs in order of energetic stability, using high-level quantum-chemical calculations, primarily in the guise of sophisticated Density-Functional Theory (DFT) approaches. In the absence of applied pressure, ice Ih is predicted to be energetically more stable than ice Ic, and TIP4P-predicted results and ranking compare well with the results obtained from DFT calculations. However, perhaps not unexpectedly, the deviation between TIP4P- and DFT-calculated results increases with applied external pressure.

Pressure-induced structural phase transition in Li4Ge

CrystEngComm ◽  
2018 ◽  
Vol 20 (39) ◽  
pp. 5949-5954 ◽  
Author(s):  
Chun-Mei Hao ◽  
Yunguo Li ◽  
Qiang Zhu ◽  
Xin-Yi Chen ◽  
Zhan-Xin Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structure Prediction ◽  
Structural Phase ◽  
Crystal Structure Prediction ◽  
First Principles Calculations ◽  
Structural Dynamic

The structural, dynamic, elastic, and electronic properties of Li4Ge were investigated by means of evolutionary crystal structure prediction in conjunction with first-principles calculations.

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