arXiv subjects

Balazs Hetenyi

Publications and source records attributed to Balazs Hetenyi.

8 recordsLinked to original sources

arXiv2012

Mean-field theory of orientational ordering in rigid rotor models with identical atoms: spin conversion and thermal equilibration

In coupled rotor models which describe identical rotating nuclei the nuclear spin states restrict the possible angular momenta of each molecule. There are two mean-field approaches to determining the orientational phase diagrams in such systems. In one the nuclear spin conversion times are assumed to be instantaneous in the other infinite. In this paper the intermediate case, when the spin conversion times are significantly slower than those of rotational time scales, but are not infinite on the time-scale of the experiment, is investigated. Via incorporation of the configurational degeneracy it is shown that in the thermodynamic limit the mean-field approach in the intermediate case is identical to the instantaneous spin conversion time approximation. The total entropy can be split into configurational and rotational terms. The mean-field phase diagram of a model of coupled rotors of three-fold symmetry is also calculated in the two approximations. It is shown that the configurational entropy has a maximum as a function of temperature which shifts to lower temperatures with increasing order.

cond-mat.stat-mech↗

arXiv2010

Approximate solution of variational wave functions for strongly correlated systems: Description of bound excitons in metals and insulators

An approximate solution scheme, similar to the Gutzwiller approximation, is presented for the Baeriswyl and the Baeriswyl-Gutzwiller variational wavefunctions. The phase diagram of the one-dimensional Hubbard model as a function of interaction strength and particle density is determined. For the Baeriswyl wavefunction a metal-insulator transition is found at half-filling, where the metallic phase ($U U_c$ phase displays a finite Fermi step, as well as double occupations originating from bound excitons. As the filling is changed away from half-filling bound excitons are supressed. For the Baeriswyl-Gutzwiller wavefunction at half-filling a metal-insulator transition between the correlated metallic and excitonic insulating state is found. Away from half-filling bound excitons are suppressed quicker than for the Baeriswyl wavefunction.

cond-mat.str-el↗

arXiv2009

Many-body position operator in lattice fermionic systems with periodic boundary conditions

A total position operator $X$ in the position representation is derived for lattice fermionic systems with periodic boundary conditions. The operator is shown to be Hermitian, the generator of translations in momentum space, and its time derivative is shown to correspond to the total current operator in a periodic system. The operator is such that its moments can be calculated up to any order. To demonstrate its utility finite size scaling is applied to the Brinkman-Rice transition as well as metallic and insulating Gutzwiller wavefunctions.

cond-mat.str-el↗

arXiv2009

Effect of the exchange hole on the Gutzwiller approximation in one dimension

The Gutzwiller approximate solution to the Gutzwiller wavefunction yields exact results for the Gutzwiller wavefunction in the infinite dimensional limit. Implicit in the Gutzwiller approximation is an approximate local form of the fermion exchange hole. This approximate form is the same for all dimensions but is incorrect except in infinite dimensions. We implement the correct form for the exchange hole into the Gutzwiller approximation. We perform calculations on the one-dimensional Hubbard model at half-filling. They indicate that the implementation of the exchange hole already brings the Gutzwiller approximation into very close quantitative agreement with the results of the full Gutzwiller wavefunction. Metallicity as well as anti-ferromagnetism are recovered.

cond-mat.str-el↗

arXiv2008

Parametrized canonical transformation for the Hubbard-model at arbitrary interaction strength

The $t-J$ and Heisenberg models are truncated expansions of a canonically transformed Hubbard model coinciding with it at $U\to \infty$. We show that a modified canonical transformation applied to the Hubbard model leads to alternative models of the same form, but whose convergence properties with respect to the expansion are more favourable, resulting in a good description of the half-filled ground state even at $0<U\leq1$. We investigate the transformed Hamiltonian and observables for metallic and insulating variational wave-functions.

cond-mat.str-el↗

arXiv2008

Extended Hartree-Fock method based on pair density functional theory

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density Matrices and Density Functionals}, Ed. R. Erdahl and V. H. Smith Jr., D. Reidel, (1987)]. The implementation of the method consists of solving Hartree-Fock equations and using the resulting orbitals to calculate two-body corrections to account for correlation. The correction terms are constructed so that the energy of the system in the absence of external potentials can be made to correspond to approximate expressions for the energy of the homogeneous electron gas. In this work the approximate expressions we use are based on the high-density limit of the homogeneous electron gas. Self-interaction is excluded from the two-body functional itself. It is shown that our pair density based functional does not suffer from the divergence present in many density functionals when homogeneous scaling is applied. Calculations based on our pair density functional lead to quantitative results for the correlation energies of atomic test cases.

cond-mat.other↗

arXiv2006

Quantum Monte Carlo Algorithm Based on Two-Body Density Functional Theory for Fermionic Many-Body Systems: Application to 3He

We construct a quantum Monte Carlo algorithm for interacting fermions using the two-body density as the fundamental quantity. The central idea is mapping the interacting fermionic system onto an auxiliary system of interacting bosons. The correction term is approximated using correlated wave functions for the interacting system, resulting in an effective potential that represents the nodal surface. We calculate the properties of 3He and find good agreement with experiment and with other theoretical work. In particular, our results for the total energy agree well with other calculations where the same approximations were implemented but the standard quantum Monte Carlo algorithm was used

cond-mat.stat-mech↗

arXiv2005

Theoretical evidence for a reentrant phase diagram in {\em ortho-para} mixtures of solid H$_2$

We develop a multi order parameter mean-field formalism for systems of coupled quantum rotors. The scheme is developed to account for systems where {\it ortho-para} distinction is valid. We apply our formalism to solid H$_2$ and D$_2$. We find an anomalous {\it reentrant} orientational phase transition for both systems at thermal equilibrium. The correlation functions of the order parameter indicate short-range order at low temperatures. As temperature is increased the correlation increases along the phase boundary. We also find that even extremely small {\it odd-J} concentrations (1%) can trigger short-range orientational ordering.

cond-mat.stat-mech↗