Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations

被引：22

作者：

Soley, Micheline B. ^{[1
,2
]}

Bergold, Paul ^{[3
]}

Gorodetsky, Alex A. ^{[4
]}

Batista, Victor S. ^{[1
,2
,5
]}

机构：

[1] Yale Univ, Yale Quantum Inst, New Haven, CT 06520 USA

[2] Yale Univ, Dept Chem, New Haven, CT 06520 USA

[3] Tech Univ Munich, Zentrum Math, D-85748 Garching, Germany

[4] Univ Michigan, Dept Aerosp Engn, Ann Arbor, MI 48109 USA

[5] Yale Univ, Energy Sci Inst, West Haven, CT 06516 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2022年 / 18卷 / 01期

关键词：

MATRIX RENORMALIZATION-GROUP; SCHRODINGER-EQUATION; MATCHING-PURSUIT; COHERENT-CONTROL; APPROXIMATION; PROPAGATION; DENSITY; OPTIMIZATION; PROBABILITY; FORMULATION;

D O I：

10.1021/acs.jctc.1c00941

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：

Methods for efficient simulations of multidimensional quantum dynamics are essential for theoretical studies of chemical systems where quantum effects are important, such as those involving rearrangements of protons or electronic configurations. Here, we introduce the functional tensor-train Chebyshev (FTTC) method for rigorous nuclear quantum dynamics simulations. FTTC is essentially the Chebyshev propagation scheme applied to the initial state represented in a continuous analogue tensor-train format. We demonstrate the capabilities of FTTC as applied to simulations of proton quantum dynamics in a 50-dimensional model of hydrogen-bonded DNA base pairs.

引用

页码：25 / 36

页数：12

共 26 条

[21] Comparison of the Capillary Wave Method and Pressure Tensor Route for Calculation of Interfacial Tension in Molecular Dynamics Simulations [J].

Nickerson, Stella ;

Frost, Denzil S. ;

Phelan, Harrison ;

Dai, Lenore L. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (31) :2707-2715

[22] Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method [J].

Murakami, Tatsuhiro ;

Frankcombe, Terry J. .

JOURNAL OF CHEMICAL PHYSICS, 2018, 149 (13)

[23] Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations [J].

Gelman, David ;

Schwartz, Steven D. .

CHEMICAL PHYSICS, 2010, 370 (1-3) :62-69

[24] Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method [J].

Kananenka, Alexei A. ;

Hsieh, Chang-Yu ;

Cao, Jianshu ;

Geva, Eitan .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 7 (23) :4809-4814

[25] Ultrafast Excited-State Energy Transfer in Phenylene Ethynylene Dendrimer: Quantum Dynamics with the Tensor Network Method [J].

Liu, Sisi ;

Peng, Jiawei ;

Bao, Peng ;

Shi, Qiang ;

Lan, Zhenggang .

JOURNAL OF PHYSICAL CHEMISTRY A, 2024, 128 (31) :6337-6350

[26] Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method [J].

Wu, Xiaoyan ;

Wen, Shizheng ;

Song, Huajing ;

Frauenheim, Thomas ;

Tretiak, Sergei ;

Yam, ChiYung ;

Zhang, Yu .

JOURNAL OF CHEMICAL PHYSICS, 2022, 157 (08)

← 1 2 3 →