Multiscale Models for Light-Driven Processes

被引：34

作者：

Nottoli, Michele ^{[1
]}

Cupellini, Lorenzo ^{[1
]}

Lipparini, Filippo ^{[1
]}

Granucci, Giovanni ^{[1
]}

Mennucci, Benedetta ^{[1
]}

机构：

[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56124 Pisa, Italy

来源：

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72 | 2021年 / 72卷

基金：

欧洲研究理事会;

关键词：

polarizable embedding; QM/MM; continuum models; nonadiabatic dynamics; excitation energy transfer; electron transfer; POLARIZABLE CONTINUUM MODEL; EXCITATION-ENERGY TRANSFER; MOLECULAR-DYNAMICS SIMULATION; BIOLOGICAL ELECTRON-TRANSFER; FRAGMENT POTENTIAL METHOD; FORCE-FIELDS; LINEAR-RESPONSE; QM/MM METHODS; QUANTUM; COUPLINGS;

D O I：

10.1146/annurev-physchem-090419-104031

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：

Multiscale models combining quantum mechanical and classical descriptions are a very popular strategy to simulate properties and processes of complex systems. Many alternative formulations have been developed, and they are now available in all of the most widely used quantum chemistry packages. Their application to the study of light-driven processes, however, is more recent, and some methodological and numerical problems have yet to be solved. This is especially the case for the polarizable formulation of these models, the recent advances in which we review here. Specifically, we identify and describe the most important specificities that the polarizable formulation introduces into both the simulation of excited-state dynamics and the modeling of excitation energy and electron transfer processes.

引用

页码：489 / 513

页数：25

共 140 条

[11] Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model [J].

Boulanger, Eliot ;

Thiel, Walter .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (11) :4527-4538

[12] Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States [J].

Brunk, Elizabeth ;

Rothlisberger, Ursula .

CHEMICAL REVIEWS, 2015, 115 (12) :6217-6263

[13]

CAMMI R, 1995, INT J QUANTUM CHEM, P465

[14] Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives [J].

Cammi, R. .

JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (16)

[15] A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation [J].

Cammi, R ;

Frediani, L ;

Mennucci, B ;

Tomasi, J ;

Ruud, K ;

Mikkelsen, KV .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (01) :13-26

[16] Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory [J].

Caricato, M ;

Mennucci, B ;

Tomasi, J ;

Ingrosso, F ;

Cammi, R ;

Corni, S ;

Scalmani, G .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (12)

[17] CCSD-PCM Excited State Energy Gradients with the Linear Response Singles Approximation to Study the Photochemistry of Molecules in Solution [J].

Caricato, Marco .

CHEMPHOTOCHEM, 2019, 3 (09) :747-754

[18] Coupled cluster theory with the polarizable continuum model of solvation [J].

Caricato, Marco .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 119 (01)

[19] Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges [J].

Carnimeo, Ivan ;

Cappelli, Chiara ;

Barone, Vincenzo .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 36 (31) :2271-2290

[20] Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [J].

Casida, ME ;

Jamorski, C ;

Casida, KC ;

Salahub, DR .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (11) :4439-4449

← 1 2 3 4 5 6 7 8 9 10 →