hybrid density functional theory Recently Published Documents

Spectral Properties ◽

Density Functional ◽

Second Order ◽

Functional Theory ◽

Order Algebraic ◽

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01194 ◽

2021 ◽

Author(s):

Hsin-Yu Ko ◽

Biswajit Santra ◽

Robert A. DiStasio

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Condensed Phase ◽

Density Functional ◽

Large Scale ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Electronic and optical excitations from screened range-separated hybrid density functional theory

10.29363/nanoge.nfm.2021.003 ◽

2021 ◽

Author(s):

Leeor Kronik

Keyword(s):

Density Functional ◽

Functional Theory ◽

Optical Excitations ◽

Cost-Effective Hybrid Density Functional Theory Calculation of Three-Dimensional Band Structure and Search of Band Edge Positions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c06763 ◽

2021 ◽

Vol 125 (38) ◽

pp. 8514-8518

Author(s):

Ji-Sang Park

Keyword(s):

Band Structure ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Three Dimensional ◽

Cost Effective ◽

Functional Theory ◽

Theory Calculation ◽

Calculating the hyperfine tensors for group-IV impurity-vacancy centers in diamond using hybrid density functional theory

Physical Review B ◽

10.1103/physrevb.104.075158 ◽

2021 ◽

Vol 104 (7) ◽

Author(s):

Rodrick Kuate Defo ◽

Efthimios Kaxiras ◽

Steven L. Richardson

Keyword(s):

Density Functional ◽

Group Iv ◽

Functional Theory ◽

Cost-Effective High-Throughput Calculation Based on Hybrid Density Functional Theory: Application to Cubic, Double, and Vacancy-Ordered Halide Perovskites

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c02244 ◽

2021 ◽

pp. 7885-7891

Author(s):

Ji-Sang Park ◽

Jina Jung ◽

Sangwook Lee

Keyword(s):

High Throughput ◽

Density Functional ◽

Cost Effective ◽

Functional Theory ◽

Theory Application ◽

Halide Perovskites ◽

Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03670 ◽

2021 ◽

Author(s):

Sajjad Hussain ◽

Lingju Guo ◽

Tao He

Keyword(s):

Density Functional ◽

Optoelectronic Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

Effect of in content on thermoelectric performance of In Ga1−N alloys: Hybrid density functional theory study based on realistic models

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2021.110047 ◽

2021 ◽

Vol 154 ◽

pp. 110047

Author(s):

H.C. Aroussi ◽

N.L. Marana ◽

F. Hamdache ◽

R. Houaria ◽

S. Bahlouli ◽

...

Keyword(s):

Density Functional ◽

Thermoelectric Performance ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00422 ◽

2021 ◽

Author(s):

Dávid Mester ◽

Mihály Kállay

Keyword(s):

Excited States ◽

Density Functional ◽

Functional Theory ◽

Third-order elastic constants and biaxial relaxation coefficient in wurtzite group-III nitrides by hybrid-density functional theory calculations

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ac0b22 ◽

2021 ◽

Author(s):

S P Lepkowski ◽

Abdur Rehman Anwar

Keyword(s):

Density Functional ◽

Density Functional Theory Calculations ◽

Group Iii Nitrides ◽

Third Order ◽

Functional Theory ◽

Group Iii ◽

Relaxation Coefficient ◽

Third Order Elastic Constants ◽