arXiv subjects

Ari Harju

Publications and source records attributed to Ari Harju.

At least 37 records · Page 2Linked to original sources

arXiv2016

Topological phase transitions in the repulsively interacting Haldane-Hubbard model

Using dynamical mean-field theory and exact diagonalization we study the phase diagram of the repulsive Haldane-Hubbard model, varying the interaction strength and the sublattice potential difference. In addition to the quantum Hall phase with Chern number $C=2$ and the band insulator with $C=0$ present already in the noninteracting model, the system also exhibits a $C=0$ Mott insulating phase, and a $C=1$ quantum Hall phase. We explain the latter phase by a spontaneous symmetry breaking where one of the spin-components is in the Hall state and the other in the band insulating state.

cond-mat.quant-gas↗

arXiv2016

Superfluidity and Density Order in a Bilayer Extended Hubbard Model

We use cluster dynamical mean field theory to study the phase diagram of the square lattice bilayer Hubbard model with an interlayer interaction. The layers are populated by two-component fermions, and the densities in both layers and the strength of the interactions are varied. We find that an attractive interlayer interaction can induce a checkerboard density ordered phase and superfluid phases, with either interlayer or intralayer pairing. Remarkably, the latter phase does not require an intralayer interaction to be present: it can be attributed to an induced attractive interaction caused by density fluctuations in the other layer.

cond-mat.quant-gas↗

arXiv2015

Silicon and silicon-nitrogen impurities in graphene: structure, energetics and effects on electronic transport

We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation energies and assess their abundance in realistic samples. We find that nitrogen, as well as oxygen and hydrogen, are trapped at silicon impurities, considerably altering the electronic properties of the system. Furthermore, we show that nitrogen doping can induce local magnetic moments resulting in spin-dependent transport properties, even though neither silicon nor nitrogen impurities are magnetic by themselves. To simulate large systems with many randomly distributed impurities, we derive tight-binding models that describe the effects of the impurities on graphene π electron structure. Then by using the linear-scaling real-space Kubo-Greenwood method, we evaluate the transport properties of large-scale systems with random distribution of impurities, and find the fingerprint-like scattering cross sections for each impurity type. The transport properties vary widely, and our results indicate that some of the impurities can even induce strong localization in realistic graphene samples.

cond-mat.mes-hall↗

arXiv2015

Validity of the single-particle description and charge noise resilience for multielectron quantum dots

We construct an optimal set of single-particle states for few-electron quantum dots (QDs) using the method of natural orbitals (NOs). The NOs include also the effects of the Coulomb repulsion between electrons. We find that they agree well with the noniteracting orbitals for GaAs QDs of realistic parameters, while the Coulomb interactions only rescale the radius of the NOs compared to the noninteracting case. We use NOs to show that four-electron QDs are less susceptible to charge noise than their two-electron counterparts.

cond-mat.mes-hall↗

arXiv2015

Force and heat current formulas for many-body potentials in molecular dynamics simulation with applications to thermal conductivity calculations

We derive expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecular dynamics simulations of covalently bonded materials. Although these potentials have a many-body nature, a pairwise force expression that follows Newton's third law can be found without referring to any partition of the potential. Based on this force formula, a stress applicable for periodic systems can be unambiguously defined. The force formula can then be used to derive the heat current formulas using a natural potential partitioning. Our heat current formulation is found to be equivalent to most of the seemingly different heat current formulas used in the literature, but to deviate from the stress-based formula derived from two-body potential. We validate our formulation numerically on various systems descried by the Tersoff potential, namely three-dimensional silicon and diamond, two-dimensional graphene, and quasi-one-dimensional carbon nanotube. The effects of cell size and time used in the simulation are examined.

cond-mat.mes-hall↗

arXiv2014

Electronic and transport properties in geometrically disordered graphene antidot lattices

A graphene antidot lattice, created by a regular perforation of a graphene sheet, can exhibit a considerable band gap required by many electronics devices. However, deviations from perfect periodicity are always present in real experimental setups and can destroy the band gap. Our numerical simulations, using an efficient linear-scaling quantum transport simulation method implemented on graphics processing units, show that disorder that destroys the band gap can give rise to a transport gap caused by Anderson localization. The size of the defect induced transport gap is found to be proportional to the radius of the antidots and inversely proportional to the square of the lattice periodicity. Furthermore, randomness in the positions of the antidots is found to be more detrimental than randomness in the antidot radius. The charge carrier mobilities are found to be very small compared to values found in pristine graphene, in accordance with recent experiments.

cond-mat.mes-hall↗

arXiv2014

Charge-noise tolerant exchange gates of singlet-triplet qubits in asymmetric double quantum dots

In the semi-conductor double quantum dot singlet-triplet qubit architecture, the decoherence caused by the qubit's charge environment poses a serious obstacle in the way towards large scale quantum computing. The effects of the charge decoherence can be mitigated by operating the qubit in the so called sweet spot regions where it is insensitive to electrical noise. In this paper, we propose singlet-triplet qubits based on two quantum dots of different sizes. Such asymmetric double dot systems allow the implementation of exchange gates with controllable exchange splitting $J$ operated in the doubly occupied charge region of the larger dot, where the qubit has high resilience to charge noise. In the larger dot, $J$ can be quenched to a value smaller than the intra-dot tunneling using magnetic fields, while the smaller dot and its larger splitting can be used in the projective readout of the qubit.

cond-mat.mes-hall↗

arXiv2014

Impurities and Landau level mixing in a fractional quantum Hall state in a flatband lattice model

We study the toplogical checkerboard lattice model around the $ν=\frac{1}{3}$ fractional quantum Hall phase using numerical exact diagonalization without Landau level projections. We add local perturbations, modified hoppings and on-site potentials, and observe phase transitions from the fractional quantum Hall phase to metallic and insulating phases when the strength and number of impurities is increased. In addition to evaluating the energy spectrum, we identify the phase diagrams by computing the topological Chern number of the many-body ground state manifold, and we show how the ground states lose their correlations due to the impurities by evaluating the spectrum of the one-body reduced density matrix. Our results show that the phase transition from the fractional quantum Hall phase to the metallic phase occurs for both impurity hoppings and potentials. Strong impurity hoppings cause a further transition into the insulating state, regardless of the sign of the hopping, when their density is high enough. In contrast, the same happens only for attractive potentials. Furthermore, the mixing to the higher band in a two-band model, generally denoted as Landau level mixing, is measured concluding that the lowest Landau level projection works well even with remarkably strong interactions and in the presence of impurities.

cond-mat.str-el↗

arXiv2014

Anderson localization in two-dimensional graphene with short-range disorder: One-parameter scaling and finite-size effects

We study Anderson localization in graphene with short-range disorder using the real-space Kubo-Greenwood method implemented on graphics processing units. Two models of short-range disorder, namely, the Anderson on-site disorder model and the vacancy defect model, are considered. For graphene with Anderson disorder, localization lengths of quasi-one-dimensional systems with various disorder strengths, edge symmetries, and boundary conditions are calculated using the real-space Kubo-Greenwood formalism, showing excellent agreement with independent transfer matrix calculations and superior computational efficiency. Using these data, we demonstrate the applicability of the one-parameter scaling theory of localization length and propose an analytical expression for the scaling function, which provides a reliable method of computing the two-dimensional localization length. This method is found to be consistent with another widely used method which relates the two-dimensional localization length to the elastic mean free path and the semiclassical conductivity. Abnormal behavior at the charge neutrality point is identified and interpreted to be caused by finite-size effects when the system width is comparable to or smaller than the elastic mean free path. We also demonstrate the finite-size effect when calculating the two-dimensional conductivity in the localized regime and show that a renormalization group beta function consistent with the one-parameter scaling theory can be extracted numerically. For graphene with vacancy disorder, we show that the proposed scaling function of localization length also applies. Lastly, we discuss some ambiguities in calculating the semiclassical conductivity around the charge neutrality point due to the presence of resonant states.

cond-mat.mes-hall↗

arXiv2014

Capacitative coupling of singlet-triplet qubits in different inter-qubit geometries

In the singlet-triplet qubit architecture, the two-qubit interactions required in universal quantum computing can be implemented by capacitative coupling, by exploiting the charge distribution differences of the singlet and triplet states. The efficiency of this scheme is limited by decoherence, that can be mitigated by stronger coupling between the qubits. In this paper, we study the capacitative coupling of singlet-triplet qubits in different geometries of the two-qubit system. The effects of the qubit-qubit distance and the relative orientation of the qubits on the capacitative coupling strength are discussed using an accurate microscopic model and exact diagonalization of it. We find that the trapezoidal quantum dot formations allow strong coupling with low charge distribution differences between the singlet and triplet states. The analysis of geometry on the capacitative coupling is also extended to the many-qubit case and the creation of cluster states.

cond-mat.mes-hall↗

arXiv2014

Obtaining localization properties efficiently using the Kubo-Greenwood formalism

We establish, through numerical calculations and comparisons with a recursive Green's function based implementation of the Landauer-Büttiker formalism, an efficient method for studying Anderson localization in quasi-one-dimensional and two-dimensional systems using the Kubo-Greenwood formalism. Although the recursive Green's function method can be used to obtain the localization length of a mesoscopic conductor, it is numerically very expensive for systems that contain a large number of atoms transverse to the transport direction. On the other hand, linear-scaling has been achieved with the Kubo-Greenwood method, enabling the study of effectively two-dimensional systems. While the propagating length of the charge carriers will eventually saturate to a finite value in the localized regime, the conductances given by the Kubo-Greenwood method and the recursive Green's function method agree before the saturation. The converged value of the propagating length is found to be directly proportional to the localization length obtained from the exponential decay of the conductance.

cond-mat.mes-hall↗

arXiv2013

Enhancement models of momentum densities of annihilating electron-positron pairs: the many-body picture of natural geminals

The correlated motion of a positron surrounded by electrons is a fundamental many-body problem. We approach this by modeling the momentum density of annihilating electron-positron pairs using the framework of reduced density matrices, natural orbitals and natural geminals (electron-positron pair wave functions) of the quantum theory of many-particle systems. We find that an expression based on the natural geminals provides an exact, unique and compact expression for the momentum density. The natural geminals can be used to define and determine enhancement factors for enhancement models going beyond the independent-particle model for a better understanding of results of positron annihilation experiments.

cond-mat.str-el↗

arXiv2013

Maximal tripartite entanglement between singlet-triplet qubits in quantum dots

Singlet-triplet states in double quantum dots are promising realizations of qubits, and capacitive coupling can be used to create entanglement between these qubits. We propose an entangling three-qubit gate of singlet-triplet qubits in a triangular setup. Our simulations using a realistic microscopic model show that a maximally entangled Greenberger-Horne-Zeilinger state can be generated as the qubits are evolved under exchange. Furthermore, our analysis for the gate operation can be used to extract the actual experimental pulse sequence needed to realize this.

cond-mat.mes-hall↗

arXiv2013

Scaling in the correlation energies of two-dimensional artificial atoms

We find an unexpected scaling in the correlation energy of artificial atoms, i.e., harmonically confined two-dimensional quantum dots. The scaling relation is found through extensive numerical examinations including Hartree-Fock, variational quantum Monte Carlo, density-functional, and full configuration-interaction calculations. We show that the correlation energy, i.e., the true ground-state total energy subtracted by the Hartree-Fock total energy, follows a simple function of the Coulomb energy, confimenent strength and, the number of electrons. We find an analytic expression for this function, as well as for the correlation energy per particle and for the ratio between the correlation and total energies. Our tests for independent diffusion Monte Carlo and coupled-cluster results for quantum dots -- including open-shell data -- confirm the generality of the obtained scaling. As the scaling is also well applicable to $\gtrsim$ 100 electrons, our results give interesting prospects for the development of correlation functionals within density-functional theory.

cond-mat.mes-hall↗

arXiv2013

Efficient linear-scaling quantum transport calculations on graphics processing units and applications on electron transport in graphene

We implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood formula: a Green-Kubo formula based on the velocity auto-correlation and an Einstein formula based on the mean square displacement. The code is fully implemented on graphics processing units with a speedup factor of up to 16 (using double-precision) relative to our CPU implementation. We compare the kernel polynomial method and the Fourier transform method for the approximation of the Dirac delta function and conclude that the former is more efficient. In the ballistic regime, the Einstein formula can produce the correct quantized conductance of one-dimensional graphene nanoribbons except for an overshoot near the band edges. In the diffusive regime, the Green-Kubo and the Einstein formalisms are demonstrated to be equivalent. A comparison of the length-dependence of the conductance in the localization regime obtained by the Einstein formula with that obtained by the non-equilibrium Green's function method reveals the challenges in defining the length in the Kubo-Greenwood formalism at the strongly localized regime.

cond-mat.mes-hall↗

arXiv2013

Single- and multi-mode Fabry-Pérot interference in suspended graphene

Phase coherence of charge carriers leads to electron-wave interference in ballistic mesoscopic conductors. In graphene, such Fabry-Pérot-like interference has been observed, but a detailed analysis has been complicated by the two-dimensional nature of conduction, which allows for complex interference patterns. In this work, we have achieved high-quality Fabry-Pérot interference in a suspended graphene device, both in conductance and in shot noise, and analyzed their structure using Fourier transform techniques. The Fourier analysis reveals two sets of overlapping, coexisting interferences, with the ratios of the diamonds being equal to the width to length ratio of the device. We attribute these sets to a unique coexistence of longitudinal and transverse resonances, with the longitudinal resonances originating from the bunching of modes with low transverse momentum. Furthermore, our results give insight into the renormalization of the Fermi velocity in suspended graphene samples, caused by unscreened many-body interactions.

cond-mat.mes-hall↗

arXiv2013

Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations

In this paper, we develop a highly efficient molecular dynamics code fully implemented on graphics processing units for thermal conductivity calculations using the Green-Kubo formula. We compare two different schemes for force evaluation, a previously used thread-scheme where a single thread is used for one particle and each thread calculates the total force for the corresponding particle, and a new block-scheme where a whole block is used for one particle and each thread in the block calculates one or several pair forces between the particle associated with the given block and its neighbor particle(s) associated with the given thread. For both schemes, two different classical potentials, namely, the Lennard-Jones potential and the rigid-ion potential are implemented. While the thread-scheme performs a little better for relatively large systems, the block-scheme performs much better for relatively small systems. The relative performance of the block-scheme over the thread-scheme also increases with the increasing of the cutoff radius. We validate the implementation by calculating lattice thermal conductivities of solid argon and lead telluride.

cond-mat.mtrl-sci↗

arXiv2013

Computational Physics on Graphics Processing Units

The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing on classical molecular dynamics, and on quantum simulations for electronic structure calculations using the density functional theory, wave function techniques, and quantum field theory.

physics.comp-ph↗