Time evolution of an infinite projected entangled pair state: An algorithm from first principles

Piotr Czarnik; Jacek Dziarmaga

doi:10.1103/physrevb.98.045110

Time evolution of an infinite projected entangled pair state: An algorithm from first principles

Physical Review B ◽

10.1103/physrevb.98.045110 ◽

2018 ◽

Vol 98 (4) ◽

Cited By ~ 3

Author(s):

Piotr Czarnik ◽

Jacek Dziarmaga

Keyword(s):

Time Evolution ◽

First Principles ◽

Pair State

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Time evolution of an infinite projected entangled pair state: Neighborhood tensor update

Physical Review B ◽

10.1103/physrevb.104.094411 ◽

2021 ◽

Vol 104 (9) ◽

Author(s):

Jacek Dziarmaga

Keyword(s):

Time Evolution ◽

Pair State

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Molecular Dynamics Studies of Defect Motion in a-Si:H

MRS Proceedings ◽

10.1557/proc-336-213 ◽

1994 ◽

Vol 336 ◽

Author(s):

P. A. Fedders

Keyword(s):

Molecular Dynamics ◽

Time Evolution ◽

First Principles ◽

Activation Energies ◽

Dangling Bond ◽

Dangling Bonds ◽

Relaxation Effects ◽

Molecular Dynamics Methods ◽

First Principles Molecular Dynamics

ABSTRACTFirst principles molecular dynamics methods are used to study the motion of defects including dangling bonds and H. We study motion among H passivating dangling bonds, bond centered H, and tetrahedral H. We find that relaxation effects can reduce activation energies by up to one eV. Our studies also include the actual simulation of the time evolution of an a-Si:H system for several picosec. Here we observe the motion of a dangling bond over several hops and the motion of an H atom by means dangling bond exchange.

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Simulation of the time evolution of the Wigner function with a first-principles Monte Carlo method

Physical Review E ◽

10.1103/physreve.80.036701 ◽

2009 ◽

Vol 80 (3) ◽

Cited By ~ 2

Author(s):

M. S. Torres ◽

G. Tosi ◽

J. M. A. Figueiredo

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Time Evolution ◽

Wigner Function ◽

First Principles

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Superoperator methods for calculating cross sections. IV: Decoupled motions approximation

Canadian Journal of Physics ◽

10.1139/p84-068 ◽

1984 ◽

Vol 62 (5) ◽

pp. 505-511

Author(s):

Ralph Eric Turner ◽

R. F. Snider ◽

John S. Dahler

Keyword(s):

Quantum Mechanics ◽

Time Evolution ◽

Impact Parameter ◽

Cross Sections ◽

First Principles ◽

Translational Motion ◽

Inelastic Collisions ◽

The Impact ◽

Parameter Approximation ◽

Classical And Quantum Mechanics

A decoupled motions approximation to the time evolution of binary inelastic collisions is presented. The translational motion of the particles is described by a reference Hamiltonian while the internal motion is parameterized by the average trajectory associated with the translational motion. This description is applicable to both classical and quantum mechanics and any combination thereof. Thus it includes the standard impact parameter approximation. Cross sections for this decoupled evolution are derived from first principles. Explicit results for the impact parameter approximation are given.

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Triplet-Pair States in Organic Semiconductors

Annual Review of Physical Chemistry ◽

10.1146/annurev-physchem-042018-052435 ◽

2019 ◽

Vol 70 (1) ◽

pp. 323-351 ◽

Cited By ~ 28

Author(s):

Andrew J. Musser ◽

Jenny Clark

Keyword(s):

Organic Semiconductors ◽

First Principles ◽

Delayed Fluorescence ◽

Singlet Fission ◽

Organic Semiconductor Materials ◽

Materials Research ◽

Triplet Pair ◽

The 1960S ◽

Pair State ◽

Triplet Excitons

Entanglement of states is one of the most surprising and counterintuitive consequences of quantum mechanics, with potent applications in cryptography and computing. In organic semiconductor materials, one particularly significant manifestation is the spin-entangled triplet-pair state, which consists of a pair of localized triplet excitons coupled into an overall spin-0, -1, or -2 configuration. The most widely analyzed of these is the spin-0 pair, denoted1(TT), which was initially invoked in the 1960s to explain delayed fluorescence in acene films. It is considered an essential gateway state for triplet-triplet annihilation and the reverse process, singlet fission, enabling interconversion between one singlet and two triplet excitons without any change in overall spin. This state has returned to the forefront of organic materials research in recent years, thanks both to its central role in the resurgent field of singlet fission and to its implication in a host of exotic new photophysical behaviors. Here we review the properties of triplet-pair states, from first principles to recent experimental results.

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