FIT-MART: Quantum Magnetism with a Gentle Learning Curve

Abstract

We present a new open-source software package, FIT-MART, that allows non-experts to quickly get started simulating quantum magnetism. FIT-MART can be downloaded as a platformidependent executable Java (JAR) file. It allows the user to define (Heisenberg) Hamiltonians by electronically drawing pictures that represent quantum spins and operators. Sliders are automatically generated to control the values of the parameters in the model, and when the values change, several plots are updated in real time to display both the resulting energy spectra and the equilibruim magnetic properties. Several experimental data sets for real magnetic molecules are included in FIT-MART to allow easy comparison between simulated and experimental data, and FIT-MART users can also import their own data for analysis and compare the goodness of fit for different models. * lengelhardt@fmarion.edu;

Magnetic moments and exchange coupling in nitride clusterfullerenes GdxSc3–xN@C80 (x = 1–3)

“…Based on this Hamiltonian, the susceptibility χ(T ) and the inverse susceptibility χ −1 (T ) of 2 and 3 were simulated using the FIT-MART program. 31 The temperature independent component χ 0 was included in the simulation. The simulated dependences are presented as black solid lines in Fig.…”

Determination of exchange coupling constants in linear polyradicals by means of local spins

“…We have used the FIT-MART software reported in Ref. [35], which generates the matrix representation of Eq. (1) in the basis set wherein the individual spin operators Ŝ i z are diagonal.…”

Synthesis, Structure, and Magnetic Properties of Trimetallic Coordination Polymers of Cobalt and Copper

“…The experimental magnetic data was simulated using the FIT‐MART program . The program uses the Heisenberg Hamiltonian H = J 1 (S 1 × S 3 + S 3 × S 2 + S 2 × S 4 + S 4 × S 1 ) + J 2 S 3 S 4 – g µ B H (S 1 + S 2 + S 3 + S 4 ), where S 1 = S 2 and S 3 = S 4 [S 1 and S 2 = vanadium ions; S 3 and S 4 = cobalt/copper ions; J 1 = coupling constant between V and Co/Cu centers ( J VCo ) and J 2 = coupling constant between two Co/Cu centers ( J CoCo / J CuCu )].…”