Generalized Hellmann-Feynman Theorem and Its Applications

被引：3

作者：

Sun, Xin ^{[1
,2
]}

机构：

[1] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[2] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China

来源：

CHINESE PHYSICS LETTERS | 2016年 / 33卷 / 12期

关键词：

MOLECULAR-DYNAMICS;

D O I：

10.1088/0256-307X/33/12/123601

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The Hellmann-Feynman (H-F) theorem is generalized from stationary state to dynamical state. The generalized H-F theorem promotes molecular dynamics to go beyond adiabatic approximation and clears confusion in the Ehrenfest dynamics.

引用

页数：5

共 35 条

[21] Improved Fast Time Reversible Algorithm and Its Applications to Large-Scale Simulation of Ice [J].

Kajima, Yasuhiro ;

Ogata, Shuji .

PROCEEDINGS OF THE 2015 INTERNATIONAL CONFERENCE ON MODELING, SIMULATION AND APPLIED MATHEMATICS, 2015, 122 :205-208

[22] Generalized Langevin equation with shear flow and its fluctuation-dissipation theorems derived from a Caldeira-Leggett Hamiltonian [J].

Pelargonio, Sara ;

Zaccone, Alessio .

PHYSICAL REVIEW E, 2023, 107 (06)

[23] An update on the use of molecular modeling in dendrimers design for biomedical applications: are we using its full potential? [J].

Zloh, Mire ;

Barata, Teresa S. .

EXPERT OPINION ON DRUG DISCOVERY, 2020, 15 (09) :1015-1024

[24] Optimum valence bond scheme for its applications to the prediction of nano-structures and the study of matter properties [J].

Gao Xiang ;

Chen Xiao-Bo ;

Li Jun ;

Li Jia-Ming .

ACTA PHYSICA SINICA, 2013, 62 (09)

[25] In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19 [J].

Aris, Parisa ;

Mohamadzadeh, Masoud ;

Wei, Yulong ;

Xia, Xuhua .

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2022, 23 (13)

[26] Hamiltonian Replica-Permutation Method and Its Applications to an Alanine Dipeptide and Amyloid-β(29-42) Peptides [J].

Itoh, Satoru G. ;

Okumura, Hisashi .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (29) :2493-2497

[27] A polarizable coarse-grained model for metal, metal oxide and composite metal/metal oxide nanoparticles and its applications [J].

Rinkevicius, Zilvinas ;

Kaminskas, Marius ;

Palevicius, Paulius ;

Ragulskis, Minvydas ;

Bockute, Kristina ;

Sriubas, Mantas ;

Laukaitis, Giedrius .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (45) :27742-27750

[28] Sequence-specific recognition of DNA minor groove by an NIR-fluorescence switch-on probe and its potential applications [J].

Narayanaswamy, Nagarjun ;

Das, Shubhajit ;

Samanta, Pralok K. ;

Banu, Khadija ;

Sharma, Guru Prasad ;

Mondal, Neelima ;

Dhar, Suman K. ;

Pati, Swapan K. ;

Govindaraju, T. .

NUCLEIC ACIDS RESEARCH, 2015, 43 (18) :8651-8663

[29] Development of a TSR-Based Method for Protein 3-D Structural Comparison With Its Applications to Protein Classification and Motif Discovery [J].

Kondra, Sarika ;

Sarkar, Titli ;

Raghavan, Vijay ;

Xu, Wu .

FRONTIERS IN CHEMISTRY, 2021, 8

[30] Potential Energy Surface-Based Descriptors for Nanoporous Materials and its Applications to Classification and CO2 Gas Adsorption into Zeolites [J].

Nieto-Draghi, Carlos ;

Creton, Benoit ;

Martin, Xavier ;

Chaniot, Johan ;

Moreaud, Maxime .

ACS APPLIED ENGINEERING MATERIALS, 2024, 2 (02) :478-491

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