arXiv subjects

E. Rasanen

Publications and source records attributed to E. Rasanen.

At least 37 records · Page 2Linked to original sources

arXiv2010

Laplacian-level density functionals for the exchange-correlation energy of low-dimensional nanostructures

In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron problem. In particular, we show that spin-density functionals in the class of meta-generalized-gradient approximations can be greatly simplified by reducing the explicit dependence on the Kohn-Sham orbitals to the dependence on the electron spin density and its spatial derivatives. Tests on various quantum-dot systems show that the overall accuracy is well preserved, if not even improved, by the modifications.

cond-mat.str-el↗

arXiv2010

Ultrafast sequential charge transfer in a double quantum dot

We use optimal control theory to construct external electric fields which coherently transfer the electronic charge in a double quantum-dot system. Without truncation of the eigenstates we operate on desired superpositions of the states in order to prepare the system to a localized state and to coherently transfer the charge from one well to another. Within a fixed time interval, the optimal processes are shown to occur through several excited states. The obtained yields are generally between 99% and 99.99% depending on the field constraints, and they are not dramatically affected by strict frequency filters which make the fields (e.g., laser pulses) closer to experimental realism. Finally we demonstrate that our scheme provides simple access to hundreds of sequential processes in charge localization while preserving the high fidelity.

quant-ph↗

arXiv2010

Simple exchange-correlation potential with a proper long-range behavior for low-dimensional nanostructures

The exchange-correlation potentials stemming from the local-density approximation and several generalized-gradient approximations are known to have incorrect asymptotic decay. This failure is independent of the dimensionality, but so far the problem has been corrected -- within the mentioned approximations -- only in three dimensions. Here we provide a cured exchange-correlation potential in two dimensions, where the applications have a continuously increasing range in, e.g., semiconductor physics. The given potential is a generalized-gradient approximation, which is as easy to apply as the local-density approximation. We demonstrate that the corrected potential agrees very well with the analytic result of a two-electron quantum dot in the asymptotic regime, and yields plausible exchange-correlation potentials for larger two-dimensional systems.

cond-mat.str-el↗

arXiv2010

Colle-Salvetti-type local density functional for the exchange-correlation energy in two dimensions

We derive an approximate local density functional for the exchange-correlation energy to be used in density-functional calculations of two-dimensional systems. In the derivation we employ the Colle-Salvetti wave function within the scheme of Salvetti and Montagnani [Phys. Rev. A 63, 052109 (2001)] to satisfy the sum rule for the exchange-correlation hole. We apply the functional for the two-dimensional homogeneous electron gas as well as to a set of quantum dots and find a very good agreement with exact reference data.

cond-mat.str-el↗

arXiv2010

Aharonov-Bohm effect in many-electron quantum rings

The Aharonov-Bohm effect is investigated in two-dimensional, single-terminal quantum rings in magnetic fields by using time-dependent density-functional theory. We find multiple transport loops leading to the oscillation periods of h/(en), where n is the number of loops. We show that the Aharonov-Bohm oscillations are relatively weakly affected by the electron-electron interactions, whereas the ring width has a strong effect on the characteristics of the oscillations. Our results propose that in experimental quantum-ring devices showing clear Aharonov-Bohm oscillations the electron current is dominated by a few states along narrow conduction channels.

cond-mat.str-el↗

arXiv2010

Parameter-free density functional for the correlation energy in two dimensions

Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of density-functional theory. For two-dimensional systems we can achieve this goal by generalizing our previous approximation [Phys. Rev. B 79, 085316 (2009)] to a parameter-free form, which reproduces the correlation energy of the homogeneous gas while preserving the ability to deal with inhomogeneous systems. The resulting functional is shown to be very accurate for finite systems with an arbitrary number of electrons with respect to numerically exact reference data.

cond-mat.str-el↗

arXiv2010

Interaction-Induced Spin Polarization in Quantum Dots

The electronic states of lateral many electron quantum dots in high magnetic fields are analyzed in terms of energy and spin. In a regime with two Landau levels in the dot, several Coulomb blockade peaks are measured. A zig-zag pattern is found as it is known from the Fock-Darwin spectrum. However, only data from Landau level 0 show the typical spin-induced bimodality, whereas features from Landau level 1 cannot be explained with the Fock-Darwin picture. Instead, by including the interaction effects within spin-density-functional theory a good agreement between experiment and theory is obtained. The absence of bimodality on Landau level 1 is found to be due to strong spin polarization.

cond-mat.mes-hall↗

arXiv2010

Universal correction for the Becke-Johnson exchange potential

The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states, and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a Hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.

cond-mat.mtrl-sci↗

arXiv2010

Semi-local density functional for the exchange-correlation energy of electrons in two dimensions

We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the limits of small and large density gradients. The fully local correlation part is constructed following the Colle-Salvetti scheme and a Gaussian approximation for the pair density. The combination of these expressions is shown to provide an efficient density functional to calculate the total energies of two-dimensional electron systems such as semiconductor quantum dots. Excellent performance of the functional with respect to numerically exact reference data for quantum dots is demonstrated.

cond-mat.str-el↗

arXiv2009

Billiards in magnetic fields: A molecular dynamics approach

We present a computational scheme based on classical molecular dynamics to study chaotic billiards in static external magnetic fields. The method allows to treat arbitrary geometries and several interacting particles. We test the scheme for rectangular single-particle billiards in magnetic fields and find a sequence of regularity islands at integer aspect ratios. In the case of two Coulomb-interacting particles the dynamics is dominated by chaotic behavior. However, signatures of quasiperiodicity can be identified at weak interactions, as well as regular trajectories at strong magnetic fields. Our scheme provides a promising tool to monitor the classical limit of many-electron semiconductor nanostructures and transport systems up to high magnetic fields.

cond-mat.mes-hall↗

arXiv2009

Exchange and correlation energy functionals for two-dimensional open-shell systems

We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation holes, respectively, and assuming proportionality between their characteristic sizes. The electron current and spin are explicitly taken into account, so that the resulting functionals are suitable to deal with systems exhibiting orbital currents and/or spin polarization. Our numerical results show that in finite systems the proposed functionals outperform the standard two-dimensional local spin-density approximation, still performing well also in the important limit of the homogeneous two-dimensional electron gas.

cond-mat.str-el↗

arXiv2009

On the lower bound on the exchange-correlation energy in two dimensions

We study the properties of the lower bound on the exchange-correlation energy in two dimensions. First we review the derivation of the bound and show how it can be written in a simple density-functional form. This form allows an explicit determination of the prefactor of the bound and testing its tightness. Next we focus on finite two-dimensional systems and examine how their distance from the bound depends on the system geometry. The results for the high-density limit suggest that a finite system that comes as close as possible to the ultimate bound on the exchange-correlation energy has circular geometry and a weak confining potential with a negative curvature.

cond-mat.str-el↗

arXiv2009

Orbital-free energy functional for electrons in two dimensions

We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr for three-dimensional systems [R. G. Parr, J. Phys. Chem. 92, 3060 (1988)], and the Thomas-Fermi approximation for the kinetic energy. The freedom from orbitals and from the Hartree integral makes the proposed approximation numerically highly efficient. The total energies obtained for confined two-dimensional systems are in a good agreement with the standard local-density approximation within density-functional theory, and considerably more accurate than the Thomas-Fermi approximation.

cond-mat.str-el↗

arXiv2009

Becke-Johnson-type exchange potential for two-dimensional systems

We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact exchange potential, and thus a considerable improvement over the commonly applied local-density approximation.

cond-mat.str-el↗

arXiv2009

Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the exchange-correlation energy functional. Furthermore, the need for properly describing current-carrying states represents an additional challenge for the development of approximate functionals. In order to make progress along these directions, we show that simple and efficient expressions for the exchange energy can be obtained by considering the short-range behavior of the one-body spin-density matrix. Applications to several two-dimensional systems confirm the excellent performance of the derived approximations, and verify the gauge-invariance requirement to be of great importance for dealing with current-carrying states.

cond-mat.str-el↗

arXiv2009

Femtosecond laser pulse shaping for enhanced ionization

We demonstrate how the shape of femtosecond laser pulses can be tailored in order to obtain maximal ionization of atoms or molecules. For that purpose, we have overlayed a direct-optimization scheme on top of a fully unconstrained computation of the three-dimensional time-dependent Schrodinger equation. The procedure looks for pulses that maintain the same total length and integrated intensity or fluence as a given pulse that serves as an initial guess. It allows, however, for changes in frequencies -- within a certain, predefined range -- and overall shape, leading to enhanced ionization. We illustrate the scheme by calculating ionization yields for the H2+ molecule when irradiated with short (~5 fs), high-intensity laser pulses.

physics.comp-ph↗

arXiv2009

Lower Bounds on the Exchange-Correlation Energy in Reduced Dimensions

Bounds on the exchange-correlation energy of many-electron systems are derived and tested. By using universal scaling properties of the electron-electron interaction, we obtain the exponent of the bounds in three, two, one, and quasi-one dimensions. From the properties of the electron gas in the dilute regime, the tightest estimate to date is given for the numerical prefactor of the bound, which is crucial in practical applications. Numerical tests on various low-dimensional systems are in line with the bounds obtained, and give evidence of an interesting dimensional crossover between two and one dimensions.

cond-mat.str-el↗

arXiv2009

Electronic exchange in quantum rings

Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles. Excellent agreement with the exact-exchange results is obtained regardless of the ring parameters, total spin, current, or the external magnetic field. The description can be applied as a density functional outperforming the commonly used local-spin-density approximation, which is here explicitly shown to break down in the quasi-one-dimensional limit. The dimensional crossover, which is of extraordinary importance in low-dimensional systems, is fully captured by our functional.

cond-mat.str-el↗