A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics

被引：27

作者：

Chen, Wen-Kai ^{[1
]}

Fang, Wei-Hai ^{[1
]}

Cui, Ganglong ^{[1
]}

机构：

[1] Beijing Normal Univ, Coll Chem, Minist Educ, Key Lab Theoret & Computat Photochem, Beijing 100875, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2019年 / 21卷 / 41期

关键词：

MOLECULAR-ORBITAL METHOD; MANY-BODY EXPANSION; ACCURATE CALCULATIONS; COMPUTATIONAL METHOD; DENSITY; FRACTIONATION; FORMULATION; CAPS;

D O I：

10.1039/c9cp04842a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We developed a multi-layer energy-based fragment (MLEBF) method within the many-body energy expansion framework. It supplies accurate energies and gradients, and accurately reproduces excited-state topological structures. Moreover, MLEBF-based nonadiabatic dynamics simulations give nearly the same results compared with full ab initio ones. The present work could stimulate developing energy-based fragment methods for photochemistry of large systems.

引用

页码：22695 / 22699

页数：5

共 40 条

[1] Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field [J].

Akimov, Alexey V. ;

Prezhdo, Oleg V. .

CHEMICAL REVIEWS, 2015, 115 (12) :5797-5890

[2] Predicting Organic Crystal Lattice Energies with Chemical Accuracy [J].

Beran, Gregory J. O. ;

Nanda, Kaushik .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2010, 1 (24) :3480-3487

[3] Deep Learning for Nonadiabatic Excited-State Dynamics [J].

Chen, Wen-Kai ;

Liu, Xiang-Yang ;

Fang, Wei-Hai ;

Dral, Pavlo O. ;

Cui, Ganglong .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 9 (23) :6702-6708

[4] Time-dependent density functional theory based upon the fragment molecular orbital method [J].

Chiba, Mahito ;

Fedorov, Dmitri G. ;

Kitaura, Kazuo .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (10)

[5] Energy-Based Molecular Fragmentation Methods [J].

Collins, Michael A. ;

Bettens, Ryan P. A. .

CHEMICAL REVIEWS, 2015, 115 (12) :5607-5642

[6] Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics [J].

Crespo-Otero, Rachel ;

Barbatti, Mario .

CHEMICAL REVIEWS, 2018, 118 (15) :7026-7068

[7] Generalized trajectory surface-hopping method for internal conversion and intersystem crossing [J].

Cui, Ganglong ;

Thiel, Walter .

JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (12)

[8] Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals [J].

Cui, Ganglong ;

Fang, Weihai ;

Yang, Weitao .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (02) :416-421

[9] Ab Initio Nonadiabatic Quantum Molecular Dynamics [J].

Curchod, Basile F. E. ;

Martinez, Todd J. .

CHEMICAL REVIEWS, 2018, 118 (07) :3305-3336

[10] Electrostatically embedded many-body expansion for large systems, with applications to water clusters [J].

Dahlke, Erin E. ;

Truhlar, Donald G. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2007, 3 (01) :46-53

← 1 2 3 4 →