scholarly journals Effective Hamiltonian dynamics via the Maupertuis principle

2020 ◽  
Vol 13 (4) ◽  
pp. 1395-1410
Author(s):  
Hartmut Schwetlick ◽  
◽  
Daniel C. Sutton ◽  
Johannes Zimmer ◽  
Keyword(s):  
Hamiltonian Dynamics ◽  
Effective Hamiltonian ◽  
Maupertuis Principle

Excitonic Coupled-cluster Theory: Part I, General Formalism

2017 ◽  
Author(s):  
Yuhong Liu ◽  
Anthony Dutoi
Keyword(s):  
Electron Correlation ◽  
Degrees Of Freedom ◽  
Model Systems ◽  
Coupled Cluster ◽  
Effective Hamiltonian ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Companion Article ◽  
High Level ◽  
Fragment Interaction

<div> <div>A shortcoming of presently available fragment-based methods is that electron correlation (if included) is described at the level of individual electrons, resulting in many redundant evaluations of the electronic relaxations associated with any given fluctuation. A generalized variant of coupled-cluster (CC) theory is described, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction is pre-computed and permanently folded into the effective Hamiltonian. This article provides a high-level description of the CC variant, establishing some useful notation, and it demonstrates the advantage of the proposed paradigm numerically on model systems. A companion article shows that the electronic Hamiltonian of real systems may always be cast in the form demanded. This framework opens a promising path to build finely tunable systematically improvable methods to capture precise properties of systems interacting with a large number of other systems. </div> </div>

Excitonic Coupled-cluster Theory: Part I, General Formalism

2017 ◽  
Author(s):  
Yuhong Liu ◽  
Anthony Dutoi
Keyword(s):  
Electron Correlation ◽  
Degrees Of Freedom ◽  
Model Systems ◽  
Coupled Cluster ◽  
Effective Hamiltonian ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Companion Article ◽  
High Level ◽  
Fragment Interaction

<div> <div>A shortcoming of presently available fragment-based methods is that electron correlation (if included) is described at the level of individual electrons, resulting in many redundant evaluations of the electronic relaxations associated with any given fluctuation. A generalized variant of coupled-cluster (CC) theory is described, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction is pre-computed and permanently folded into the effective Hamiltonian. This article provides a high-level description of the CC variant, establishing some useful notation, and it demonstrates the advantage of the proposed paradigm numerically on model systems. A companion article shows that the electronic Hamiltonian of real systems may always be cast in the form demanded. This framework opens a promising path to build finely tunable systematically improvable methods to capture precise properties of systems interacting with a large number of other systems. </div> </div>

scholarly journals Persistence of the spectral gap for the Landau–Pekar equations

2021 ◽  
Vol 111 (1) ◽  
Author(s):  
Dario Feliciangeli ◽  
Simone Rademacher ◽  
Robert Seiringer
Keyword(s):  
Initial Data ◽  
Spectral Gap ◽  
Effective Hamiltonian ◽  
Adiabatic Theorem ◽  
Strongly Coupled

AbstractThe Landau–Pekar equations describe the dynamics of a strongly coupled polaron. Here, we provide a class of initial data for which the associated effective Hamiltonian has a uniform spectral gap for all times. For such initial data, this allows us to extend the results on the adiabatic theorem for the Landau–Pekar equations and their derivation from the Fröhlich model obtained in previous works to larger times.

scholarly journals Forecasting Hamiltonian dynamics without canonical coordinates

2021 ◽  
Author(s):  
Anshul Choudhary ◽  
John F. Lindner ◽  
Elliott G. Holliday ◽  
Scott T. Miller ◽  
Sudeshna Sinha ◽  
...  
Keyword(s):  
Hamiltonian Dynamics ◽  
Canonical Coordinates

scholarly journals Effective Hamiltonian for silicene under arbitrary strain from multi-orbital basis

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Zhuo Bin Siu ◽  
Mansoor B. A. Jalil
Keyword(s):  
Tight Binding ◽  
Spin Torque ◽  
Spin Accumulation ◽  
Effective Hamiltonian ◽  
Fermi Surfaces ◽  
Orbital Basis ◽  
Lattice Symmetry ◽  
Out Of Plane ◽  
Coupling Parameters ◽  
Spin Orbit Interactions

AbstractA tight-binding (TB) Hamiltonian is derived for strained silicene from a multi-orbital basis. The derivation is based on the Slater–Koster coupling parameters between different orbitals across the silicene lattice and takes into account arbitrary distortion of the lattice under strain, as well as the first and second-order spin–orbit interactions (SOI). The breaking of the lattice symmetry reveals additional SOI terms which were previously neglected. As an exemplary application, we apply the linearized low-energy TB Hamiltonian to model the current-induced spin accumulation in strained silicene coupled to an in-plane magnetization. The interplay between symmetry-breaking and the additional SOI terms induces an out-of-plane spin accumulation. This spin accumulation remains unbalanced after summing over the Fermi surfaces of the occupied bands and the two valleys, and can thus be utilized for spin torque switching.

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