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Questions tagged [model-hamiltonians]

Questions examining the various types of Hamiltonian models that are used in materials modeling.

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Modelling a porphyrin with a metal with just the p_z and d orbitals

We have a porphyrin-like molecule with a transition metal atom in the center, like the one shown in the figure. Consider first the porphyrin without the metal. In such a case, several orbitals around ...
Qwertuy's user avatar
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3 votes
1 answer
86 views

Electric-field/ length gauge : momentum displacement property

I am learning about the Theory of intense laser-induced molecular dissociation. To set the notations, the radiation field Hamiltonian is for a single charged particule : $$H = \frac{1}{2m}(p-q\hat{A}(...
mle's user avatar
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2 votes
0 answers
66 views

Are lattice-based Monte Carlo simulations used in the case of liquids and gases?

The Ising model uses a lattice-based model as it is reasonable to simulate magnetic behavior in a solid. Is lattice-based Monte Carlo modeling used in the case of the simulation of gases and liquids (...
user366312's user avatar
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4 votes
1 answer
58 views

Original reference for gapped chiral fermion k·p model?

In eq. 1 of this reference, the authors present the following Hamiltonian for the 2-band gapped chiral fermion model that can describe many systems including various semiconductors, N-layer graphene, ...
TribalChief's user avatar
  • 2,361
2 votes
0 answers
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What is a lattice regularization scheme? [closed]

I am trying to read this paper Chiral Anomaly from Strain-Induced Gauge Fields in Dirac and Weyl Semimetals https://journals.aps.org/prx/abstract/10.1103/PhysRevX.6.041021 In section II the authors ...
Yizhar Amir's user avatar
7 votes
3 answers
307 views

How can I change the mass of an electron in the hamiltonian on a PySCF calculation?

I have been looking for a way to change some parameters included in the calculations of PySCF (e.g., changing the mass of the electron to the mass of a muon, so forming an exotic molecule). I know the ...
Joan Grebol's user avatar
2 votes
0 answers
53 views

How to calculate the forces of attraction between a surface and molecules of a substance at a corrosion affection? [closed]

Previously, a question was asked about an equation that is able to calculate the forces of attraction between a surface and molecules (of another substance). During the discussion of the question a ...
SFriendly's user avatar
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1 vote
1 answer
43 views

How do I initialize the lattice/grid in a Potts Model?

I am studying the Cellular Potts Model Tutorial. However, this doesn't say anything about the grid/lattice initialization. How do I initialize the lattice/grid in a Potts Model? I.e., how do I assign ...
user366312's user avatar
  • 2,546
1 vote
0 answers
36 views

Invariance of magnetic susceptibility when rotating a tight-binding Hamiltonian [closed]

We know the magnetic susceptibility for a non-interacting tight-binding model has the Lindhardt form, for which I express as product of matsubara Green's functions $$\chi^{(0)}(q,\omega)=-\beta\sum_{k,...
Zhihui's user avatar
  • 111
4 votes
1 answer
148 views

Is there any useful application to estimating the expectation value for an Ising model without magnetic field?

In the same line of thoughts as this post, I am trying to understand better in which cases quantum computers could be useful to simulate materials under some constraints on what the quantum computer ...
Marco Fellous-Asiani's user avatar
8 votes
2 answers
293 views

Are there interesting applications of estimating the energy for generalizations of the Heisenberg model?

I consider that $H$ is a Hamiltonian describing a quantum system of $n$ spin-1/2 particles (or qubits). I assume it can be written as (the $\alpha_k^i$ are real coefficients): $$\tag{1}H=\sum_{i=1}^3 ...
Marco Fellous-Asiani's user avatar
9 votes
0 answers
141 views

How to add confining potentials in PySCF? [closed]

I want to try to model the electornic structure of atoms in a confining potential, eg. add a term to the Hamiltonian either of a constant value $V$ after certain distance from the origin or just the ...
user avatar
7 votes
1 answer
114 views

Is there a system of multiple interacting quantum particles for which the density can be obtained analytically?

I know that it is impossible for real electrons and nuclei. In the Kohn and Sham approach, a system of interacting electrons is approximated by a system of non-interacting Kohn-Sham particles in an ...
Vladislav Gladkikh's user avatar
6 votes
1 answer
405 views

How to formulate the second quantization of Dzyaloshinskii-Moriya interaction?

The Dzyaloshinskii-Moriya interaction (DMI) existing in the interface of the ferromagnetic insulator and the metal with strong spin-orbit coupling (SOC) is shown below. Mathematically, it can be ...
Jack's user avatar
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4 votes
1 answer
216 views

Hubbard model SU(2) symmetry: manifest invariance

Could someone explain, is it possible to make Hubbard Hamiltonian manifestly SU(2) invariant? I know about the interaction term, but how would kinetic (hopping effect) term have to look like? Here I'm ...
Bojan Obradovic's user avatar
17 votes
3 answers
1k views

Why is uncertainty not a big problem in computational chemistry?

The molecular Hamiltonian (or, for simplicity, the Fock operator) contains coulomb potentials as well as momentum operators. To evaluate the coulomb potential, we need to know where the electrons are. ...
M0M0's user avatar
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6 votes
1 answer
179 views

Help with definitions in k-space twisted bilayer graphene model

I am trying to numerically do calculations using Eq. 8 of MacDonald's simple model for twisted Bilayer graphene. I only want to calculate the Berry phase. However, I don't think I have my definitions ...
TribalChief's user avatar
  • 2,361
6 votes
0 answers
41 views

Example of 2D k-space models allowing interband transitions after a closed-loop trajectory? [closed]

I have been mainly exposed to 2D momentum-space condensed matter models in the context of Berry-related topology. I now want to study models where, if I take a closed loop in momentum space, I will ...
TribalChief's user avatar
  • 2,361
9 votes
0 answers
69 views

What is special about valley-focused Hamiltonians that make them give quantized/rational (valley) Chern numbers? [closed]

I have been thinking about so-called valley Chern numbers $C_v$ and associated topological phenomena. To my knowledge, they are usually applicable when inter-valley scattering is suppressed, leaving ...
TribalChief's user avatar
  • 2,361
5 votes
1 answer
121 views

Help with definitions of SOC and ferromagnetic exchange terms in MoS2 Hamiltonian

I am trying to write eq. 2 in this PDF into matrix form (reproduced below) for numerical purposes. There are some definitions that I am not too familiar with, and don't seem to be given in the paper. $...
TribalChief's user avatar
  • 2,361
11 votes
1 answer
353 views

How to use wavefunctions/density to determine which orbitals lead to edge states?

I have a large matrix for a 1D zigzag edge model of an otherwise $3\times 3$ tight-binding Hamiltonian (3 basis functions, each corresponding to an atomic orbital), involving the variable $k_x$. The ...
TribalChief's user avatar
  • 2,361
9 votes
1 answer
337 views

Help with translating Hamiltonian into matrix

Eq. 19 in this paper gives the following Hamiltonian: $\sigma_a, \tau_a, \eta_a$ are respectively the spin, sublattice pseudospin and valley pseudospin respectively. Normally, I would have chosen a ...
TribalChief's user avatar
  • 2,361
11 votes
1 answer
125 views

Wavefunction magnitudes being degenerate everywhere on parameter space even though energy degeneracies occur at isolated points?

Cross-posted here. Consider the usual simple 2-level gapless graphene Hamiltonian in momentum-space where the energy dispersion is degenerate/gapless at a Dirac point: \begin{equation}\tag{1} {\small ...
TribalChief's user avatar
  • 2,361
9 votes
1 answer
395 views

Proper handling of change of units in numerical calculations [duplicate]

Let's say I want to calculate the energy spectrum of Heisenberg model: $ H = J \sum \limits_{\langle i,j \rangle} \vec S_i \cdot \vec S_j -g ~\mu_B \sum \limits_{i} \vec S_i \cdot \vec B$ but value of ...
Schrodinger's user avatar
8 votes
1 answer
237 views

What's the most efficient way to obtain the ground state of spin models exactly?

(Note: an earlier version of this question had been asked on Phys.SE before) It is known that finding the ground state of classical spin glasses is NP-hard: it will take (at least) an exponential ...
Wouter's user avatar
  • 333
10 votes
1 answer
375 views

How can I calculate the J value in an antiferromagnetic material?

I am new to DFT, especially in doing DFT for magnetic materials. I recently came across this paper which indicated the calculation of the J value in the case of antiferromagentic materials as per the ...
Atom's user avatar
  • 995
8 votes
0 answers
120 views

Example of a standard/archetypal/simple 4-band gapped condensed matter model with analytic results? [closed]

I am looking to study Berry phase-like phenomena in a gapped 4-band material model. In particular, I want to numerically and analytically calculate the Abelian Berry curvature integral of each band ...
TribalChief's user avatar
  • 2,361
6 votes
1 answer
73 views

Example of a standard/archetypal/simple 4-band un-gapped condensed matter model with analytic results?

I am looking to study Berry phase-like phenomena in an un-gapped material model. However, I am having trouble finding a widely-used 4-band model with analytic expressions for wavefunctions and ...
TribalChief's user avatar
  • 2,361
9 votes
0 answers
395 views

How to interpret WannierTools Python code that generates tight-binding model in the wannier90_hr.dat format? [closed]

I am getting myself acquainted with Wannier Tools. Wannier Tools requires two inputs, a wt.in file, and a .dat file. This ...
TribalChief's user avatar
  • 2,361
14 votes
1 answer
993 views

When do we abandon ab initio methods?

This question is related to (and was originally asked in) another post about "quantum protectorates" I made here. Ab initio methods are nice because they directly solve a sort of "...
tmph's user avatar
  • 741
6 votes
0 answers
1k views

How to use hp.x in Quantum ESPRESSO to calculate Hubbard parameter [closed]

I want to work with GGA +U on Quantum espresso to calculate the electronic properties of Ni Co co-doped ZnO system, but I can't figure out how to use the hp.x program for my system to calculate the ...
ismail benaicha's user avatar
14 votes
1 answer
147 views

What are the physical consequences of adding a constant to the diagonal of the effective Hamiltonian of monolayer materials?

Effective Hamiltonians modeling many-layered materials are often tuned using some sort of bias voltage. For instance, in a $4\times 4$ Hamiltonian matrix to describe biased bilayer graphene using some ...
TribalChief's user avatar
  • 2,361
18 votes
3 answers
2k views

Ising model: How can I spot the critical point?

Consider a zero-field Ising model with $N$ spins and periodic boundary conditions, with the Hamiltonian given by: $$H = -K \sum _{(ij)} s_i s_j\tag{1}$$ in 1D and 2D, where $K = \frac{J}{k_BT}$, where ...
megamence's user avatar
  • 4,171
11 votes
1 answer
710 views

How to calculate the potential in Hubbard-U correction and when to apply it?

I have seen that in certain cases Hubbard-U correction is relevant yet I have seen a number of papers that have not used it. So, I want to know if there is any theoretical basis for finding this ...
Ashique Lal's user avatar
  • 1,621
11 votes
2 answers
621 views

How to derive the effective Hamiltonian of two-dimensional TMDCs monolayers?

TMDs are transition metal dichalcogenides and have the chemical formula MX$_2$ where M is the transition metal and X is the chalcogen. An example of a TMD is MoSe$_2$. I would like to demonstrate that ...
Carmen González's user avatar
8 votes
0 answers
64 views

For which materials is the Bethe lattice a good model to compute the density of states of the conduction band? [closed]

The Bethe lattice is exactly solvable in the limit where each lattice site has an infinite number of nearest-neighbors. In this limit it yields a semi-circular density of states in the conduction band....
pldd86's user avatar
  • 579
9 votes
2 answers
391 views

What packages exist for building quantum Monte Carlo simulations of spin or Hubbard Hamiltonians?

What packages exist that can help someone, especially a new masters/PhD student get started with QMC on spin or Hubbard systems? As an example, for writing a stochastic series expansion QMC program ...
taciteloquence's user avatar
13 votes
1 answer
627 views

Ising models with many-body interactions

I find it surprisingly difficult to find researches/papers on systematic "many-body interaction" extensions of the Ising model. Can somebody tell me a good review/article etc on this matter ...
Jun_Gitef17's user avatar
14 votes
1 answer
197 views

How to choose the values of J and spin parameters in a heterogeneous spin system?

In this work, graphene-based systems that are described by mixed spin-3/2 and spin-5/2 are studied using the ising-model. A diagram of the structure is shown bellow: The Hamiltonian used is: \begin{...
Camps's user avatar
  • 23.4k
8 votes
1 answer
138 views

What measured quantity can be associated to the value of the J parameter in the Heisenberg/Ising hamiltonians?

This question is related to other one here in the MatterModelingSE: Is it possible to calculate/estimate the value of the J parameter to be used in the Heisenberg/Ising hamiltonians? Here J is the ...
Camps's user avatar
  • 23.4k
9 votes
3 answers
342 views

Is it possible to calculate/estimate the value of the J parameter to be used in the Heisenberg/Ising Hamiltonians?

Studying magnetic systems, two frequently used approximations are the Heisenberg and Ising models (a discussion about these approximations can be read here): \begin{equation} \tag{Heisenberg} \hat{H}...
Camps's user avatar
  • 23.4k
12 votes
2 answers
1k views

Autocorrelation function problem in Monte Carlo simulation of 2D Ising model

Currently, I did a Monte Carlo simulation with the local update and Wolff cluster updated in 2D classical Ising model. I use the autocorrelation function to compare 2 different algorithm in critical ...
JensenPang's user avatar
  • 2,883
17 votes
1 answer
595 views

How to find the projected Hamiltonian for lowest flat-band in general?

In [1], starting with the bosonic Hamiltonian (Eqn. 1) for the dice lattice model with half flux density (with Ahronov-Bohm phases incorporated), \begin{equation} H=-t\sum_{\langle j,\mu\rangle}(a^\...
Siddhant Singh's user avatar
15 votes
1 answer
719 views

Is Heisenberg model or in its simplier form Ising model a good approximation to study magnetic systems?

Heisenberg model $$\hat{H}=-\sum_{\langle i j\rangle}J\hat{S}_i\hat{S}_j$$ And in its simplified version, the Ising model $$\hat{H}=-\sum_{\langle ij\rangle}J\hat{S}_i^z\hat{S}_j^z$$ are widely ...
Paulie Bao's user avatar
  • 3,973
16 votes
2 answers
111 views

Is there a list of models that do and do not have the QMC sign problem?

The sign problem is a huge limitation of QMC, but it's not easy to tell by looking at a Hamiltonian if it has the sign problem. Often there will be some clever transformation that allows you to avoid ...
taciteloquence's user avatar
20 votes
1 answer
157 views

What class of materials are closest to realizing the tunable coupling Hamiltonian?

From a physics point of view, there is an effective (approximation to second-order coupling Jaynes-Cummings) Hamiltonian of the form [1] \begin{equation} H=\sum_j\omega_j(t)\sigma_j^z+\sum_{\langle i,...
Siddhant Singh's user avatar
25 votes
3 answers
534 views

What are examples of materials that closely correspond to the Heisenberg model?

I use the antiferromagnetic Heisenberg model all the time: $ H = J \sum \limits_{\langle i,j \rangle} \vec S_i \cdot \vec S_j$ What are some examples of materials that are well-described by this ...
taciteloquence's user avatar
17 votes
1 answer
866 views

How to construct a Tight-Binding Hamiltonian from first-principles computations?

Effective Hamiltonian approaches such as the Tight-Binding method played a central role in the reconciliation between chemistry and in physics in the solid state. A classical and complete treatment of ...
epalos's user avatar
  • 4,869
23 votes
2 answers
1k views

Is there a list of all universality classes for phase transitions with examples of each?

I've often had this problem: I have a model that has a phase transition in it, but I don't know what universality class it falls into or what the universality class is called. Is there anywhere on ...
taciteloquence's user avatar
33 votes
1 answer
506 views

Where/when did the fields of Operations Research and Spin Physics or Molecular Dynamics begin to cross-pollinate?

Operations Research is a field of mathematics in which optimal or near-optimal solutions are sought for complicated problems. In the modeling of materials, we often optimize Ising models, in which the ...
Nike Dattani - No Free Time's user avatar