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Time Evolving an MPS with an MPO

First set up the MPS you would like to time evolve. An easy way to do this is to make a product state using the InitState helper class:

#include "itensor/all.h"
int N = 100;
auto sites = SpinHalf(N);
auto state = InitState(sites);
for(int i = 1; i <= N; ++i)
    //Neel state
    state.set(i,i%2==1 ? "Up" : "Dn");
auto psi = MPS(state);

Next we can use AutoMPO to specify a Hamiltonian, and use the "toExpH" function to exponentiate this Hamiltonian:

auto ampo = AutoMPO(sites);
//Make the Heisenberg Hamiltonian
for(int b = 1; b < N; ++b)
    ampo += 0.5,"S+",b,"S-",b+1;
    ampo += 0.5,"S-",b,"S+",b+1;
    ampo +=     "Sz",b,"Sz",b+1;
auto H = toMPO(ampo);
auto tau = 0.1;
auto expH = toExpH(ampo,tau);

In the above example, expH will be approximately equal to @@exp(-\tau H)@@ up to terms of order @@\tau^2@@ . For more details on this construction, see the following article: Phys. Rev. B 91, 165112. (Alternatively arxiv:1407.1832.) As mentioned in the article, you can also combine two complex time steps to further reduce the scaling of the errors with @@\tau@@ .

To do real-time evolution instead, change the time step to be imaginary:

auto expH = toExpH(ampo,tau*Cplx_i);

which gives @@exp(-i\tau H)@@ . Fully complex time steps @@\tau=a+ib@@ are fine too.

To carry out the actual time evolution, repeatedly apply the MPO to the MPS using the applyMPO method.

The recommended practice is to use "Method=","DensityMatrix" to make sure your code is working. Then consider switching to "Method=","Fit" if you need more efficiency, especially if the MPO you are applying has a large bond dimension. But verify that the results you obtain with "Fit" are very similar to the ones you obtain with "DensityMatrix".

Here is some sample time evolution code using applyMPO:

auto args = Args("Method=","DensityMatrix","Cutoff=",1E-9,"MaxDim=",3000);
auto ttotal = 3.0;
auto nt = int(ttotal/tau+(1e-9*(ttotal/tau)));

for(int n = 1; n <= nt; ++n)
    psi = applyMPO(expH,psi,args);

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