Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:1503.02685

Single-cone real-space finite difference schemes for the Dirac von Neumann equation

Magdalena Schreilechner, W. Pötz

Published Mar 6, 2015• 3 citations
arXivHTMLPDF

Abstract

Two finite difference schemes for the numerical treatment of the von Neumann equation for the (2+1)D Dirac Hamiltonian are presented. Both utilize a single-cone staggered space-time grid which ensures a single-cone energy dispersion to formulate a numerical treatment of the mixed-state dynamics within the von Neumann equation. The first scheme executes the time-derivative according to the product rule for "bra" and "ket" indices of the density operator. It therefore directly inherits all the favorable properties of the difference scheme for the pure-state Dirac equation and conserves positivity. The second scheme proposed here performs the time-derivative in one sweep. This direct scheme is investigated regarding stability and convergence. Both schemes are tested numerically for elementary simulations using parameters which pertain to topological insulator surface states. Application of the schemes to a Dirac Lindblad equation and real-space-time Green's function formulations are discussed.

DOI
10.48550/arxiv.1503.02685

Related papers

Single-cone finite difference scheme for the (2+1)D Dirac von Neumann equation

W. Pötz, Magdalena Schreilechner

Journal of Computational Physics•Aug 1, 2017•2 citations

Real-space finite difference scheme for the von Neumann equation with the Dirac Hamiltonian

Magdalena Schreilechner, W. Pötz

Computer Physics Communications•Mar 28, 2016•3 citations

Solving the Lindblad equation with methods from computational fluid dynamics

Jan Rais, Adrian Koenigstein, Niklas Zorbach +1 more

Liouvillian dynamics describes the evolution of a density operator in closed quantum systems. One extension toward open quantum systems is provided by the Lindblad equation. It is applied to various systems and energy regimes in solid-state physics as well as in nuclear physics. A main challenge is that analytical solutions for the Lindblad equation are only obtained for harmonic system potentials or two-level systems. For other setups one has to rely on numerical methods. In this work, we propose to use a method from computational fluid dynamics, the Kurganov-Tadmor central (finite-volume) scheme, to numerically solve the Lindblad equation in position-space representation. We will argue that this method is advantageous in terms of the efficiency concerning initial conditions, discretization, and stability. On the one hand, we study the applicability of this scheme by performing benchmark tests. Thereby we compare numerical results to analytical solutions and discuss aspects like boundary conditions, initial values, conserved quantities, and computational efficiency. On the other hand, we also comment on new qualitative insights into the Lindblad equation from its reformulation in terms of an advection-diffusion equation with source and sink terms.

arXiv:2410.10925•Physical review. E•May 29, 2025•4 citations

Efficient grid-based method in nonequilibrium Green’s function calculations: Application to model atoms and molecules

Karsten Balzer, S. Bauch, M. Bönitz

The finite-element discrete variable representation is proposed to express the nonequilibrium Green's function for strongly inhomogeneous quantum systems. This method is highly favorable against a general basis approach with regard to numerical complexity, memory resources, and computation time. Its flexibility also allows for an accurate representation of spatially extended Hamiltonians and thus opens the way toward a direct solution of the two-time Schwinger-Keldysh-Kadanoff-Baym equations on spatial grids, including, for example, the description of highly excited states in atoms. As benchmarks, we compute and characterize, in Hartree-Fock and second Born approximations, the ground states of the He atom, the ${\mathrm{H}}_{2}$ molecule, and the LiH molecule in one spatial dimension. Thereby, the ground-state and binding energies, densities, and bond lengths are compared with the direct solution of the time-dependent Schr\"odinger equation.

arXiv:0910.5458•Physical Review A•Feb 25, 2010•74 citations

The Geometry of Quantum Mechanics: Hilbert Structure, Unitary Dynamics, Spin, Measurement, and the One-Particle Quantum Theory in Six-Throat Directed Spacetime

Ibrahim Mohammed Mussa

Paper XXII of the Six-Throat Directed Geometry program derives the mathematical structure of one-particle quantum mechanics from the directed spinor dynamics established on the regular closed six-throat spacetime. Starting from the conserved curved-spacetime Dirac current, the construction produces a positive and slice-independent inner product and its Hilbert-space completion. The corresponding geometric propagator is unitary and satisfies composition, inverse, and adjoint closure. Real physical observables are represented by self-adjoint operators with real spectra and orthogonal spectral resolutions. The compact global geometry yields an exact periodic commutator algebra, while the standard canonical position-momentum relation is recovered on regular local charts. The Robertson and Schrödinger-Robertson uncertainty relations then follow from the same Hilbert-space structure. The tetrad Clifford algebra generates the intrinsic spin-one-half representation, including the expected spin magnitude, the spinor sign reversal under a full two-pi rotation, and the rotational multiplets obtained by coupling orbital and intrinsic angular momentum. Detector-surface current is promoted from the direct Born-flux construction of Paper XXI to a general positive measurement structure described by a non-projective POVM and the trace probability rule. Density operators, purity, von Neumann entropy, conditional access states, and Kraus dephasing channels arise within the same measurement framework. The positive-energy Dirac branch reduces at low energy to Pauli dynamics and, when the spin-covariant terms commute appropriately, to the Schrödinger Hamiltonian. The same unitary framework yields the Liouville-von Neumann equation, the Heisenberg operator equation, and the Ehrenfest relations in the local directed potential. A forty-three-condition numerical closure audit satisfies all 43 declared conditions across the derived one-particle structure. Representative numerical results include Hilbert-product and unitary residuals at approximately machine precision, exact spin-one-half algebra to numerical precision, POVM completeness at machine precision, low-energy wave-packet infidelity of 3.16 × 10⁻¹⁰ for the stated audit configuration, and Schrödinger-Heisenberg expectation agreement at 5.66 × 10⁻¹⁷. The result is a single geometric chain from conserved spacetime flux to one-particle state space, unitary dynamics, observables, commutators, uncertainty, spin, measurement operators, statistical states, and the low-energy quantum equations. Composite systems, entanglement, exchange symmetry, quantum statistics, and variable-particle-number field theory remain subsequent structural layers and are not claimed as part of the present one-particle closure.

•Sep 30, 2026•0 citations

A Brief Introduction to Quantum Formalism

Emmanuel E. Haven, Andrei Yu. Khrennikov

The authors present briefly the basic notions of the quantum formalism: pure and mixed states; quantum observables; quantum probability; Born’s rule, superposition, and ‘state collapse’; the projection postulate (von Neumann–Lüders postulate); Dirac’s ket and bra-vector notations; elements of quantum information theory and quantum logic; Schrödinger’s and von Neumann’s equations; unitary dynamics; and positive operator valued measures. They also define the basic mathematical notions related to the quantum formalism: Hilbert space; scalar product; norm; Hermitian operator (matrix); projector; and unitary operator and adjoint operator. This chapter may be useful for newcomers to the field, but for those readers who have preliminary knowledge about quantum mechanics (QM) they can proceed directly to advanced chapters. These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Palgrave Macmillan UK eBooks•Jan 1, 2017•6 citations
Two finite difference schemes for the numerical treatment of the von Neumann equation for the (2+1)D Dirac Hamiltonian are presented. Both utilize a single-cone staggered space-time grid which ensures a single-cone energy dispersion to formulate a numerical treatment of the mixed-state dynamics within the von Neumann equation. The first scheme executes the time-derivative according to the product rule for "bra" and "ket" indices of the density operator. It therefore directly inherits all the favorable properties of the difference scheme for the pure-state Dirac equation and conserves positivity. The second scheme proposed here performs the time-derivative in one sweep. This direct scheme is investigated regarding stability and convergence. Both schemes are tested numerically for elementary simulations using parameters which pertain to topological insulator surface states. Application of the schemes to a Dirac Lindblad equation and real-space-time Green's function formulations are discussed.
Liouvillian dynamics describes the evolution of a density operator in closed quantum systems. One extension toward open quantum systems is provided by the Lindblad equation. It is applied to various systems and energy regimes in solid-state physics as well as in nuclear physics. A main challenge is that analytical solutions for the Lindblad equation are only obtained for harmonic system potentials or two-level systems. For other setups one has to rely on numerical methods. In this work, we propose to use a method from computational fluid dynamics, the Kurganov-Tadmor central (finite-volume) scheme, to numerically solve the Lindblad equation in position-space representation. We will argue that this method is advantageous in terms of the efficiency concerning initial conditions, discretization, and stability. On the one hand, we study the applicability of this scheme by performing benchmark tests. Thereby we compare numerical results to analytical solutions and discuss aspects like boundary conditions, initial values, conserved quantities, and computational efficiency. On the other hand, we also comment on new qualitative insights into the Lindblad equation from its reformulation in terms of an advection-diffusion equation with source and sink terms.
The finite-element discrete variable representation is proposed to express the nonequilibrium Green's function for strongly inhomogeneous quantum systems. This method is highly favorable against a general basis approach with regard to numerical complexity, memory resources, and computation time. Its flexibility also allows for an accurate representation of spatially extended Hamiltonians and thus opens the way toward a direct solution of the two-time Schwinger-Keldysh-Kadanoff-Baym equations on spatial grids, including, for example, the description of highly excited states in atoms. As benchmarks, we compute and characterize, in Hartree-Fock and second Born approximations, the ground states of the He atom, the H2{\mathrm{H}}_{2}H2​ molecule, and the LiH molecule in one spatial dimension. Thereby, the ground-state and binding energies, densities, and bond lengths are compared with the direct solution of the time-dependent Schr\"odinger equation.
Paper XXII of the Six-Throat Directed Geometry program derives the mathematical structure of one-particle quantum mechanics from the directed spinor dynamics established on the regular closed six-throat spacetime. Starting from the conserved curved-spacetime Dirac current, the construction produces a positive and slice-independent inner product and its Hilbert-space completion. The corresponding geometric propagator is unitary and satisfies composition, inverse, and adjoint closure. Real physical observables are represented by self-adjoint operators with real spectra and orthogonal spectral resolutions. The compact global geometry yields an exact periodic commutator algebra, while the standard canonical position-momentum relation is recovered on regular local charts. The Robertson and Schrödinger-Robertson uncertainty relations then follow from the same Hilbert-space structure. The tetrad Clifford algebra generates the intrinsic spin-one-half representation, including the expected spin magnitude, the spinor sign reversal under a full two-pi rotation, and the rotational multiplets obtained by coupling orbital and intrinsic angular momentum. Detector-surface current is promoted from the direct Born-flux construction of Paper XXI to a general positive measurement structure described by a non-projective POVM and the trace probability rule. Density operators, purity, von Neumann entropy, conditional access states, and Kraus dephasing channels arise within the same measurement framework. The positive-energy Dirac branch reduces at low energy to Pauli dynamics and, when the spin-covariant terms commute appropriately, to the Schrödinger Hamiltonian. The same unitary framework yields the Liouville-von Neumann equation, the Heisenberg operator equation, and the Ehrenfest relations in the local directed potential. A forty-three-condition numerical closure audit satisfies all 43 declared conditions across the derived one-particle structure. Representative numerical results include Hilbert-product and unitary residuals at approximately machine precision, exact spin-one-half algebra to numerical precision, POVM completeness at machine precision, low-energy wave-packet infidelity of 3.16 × 10⁻¹⁰ for the stated audit configuration, and Schrödinger-Heisenberg expectation agreement at 5.66 × 10⁻¹⁷. The result is a single geometric chain from conserved spacetime flux to one-particle state space, unitary dynamics, observables, commutators, uncertainty, spin, measurement operators, statistical states, and the low-energy quantum equations. Composite systems, entanglement, exchange symmetry, quantum statistics, and variable-particle-number field theory remain subsequent structural layers and are not claimed as part of the present one-particle closure.
The authors present briefly the basic notions of the quantum formalism: pure and mixed states; quantum observables; quantum probability; Born’s rule, superposition, and ‘state collapse’; the projection postulate (von Neumann–Lüders postulate); Dirac’s ket and bra-vector notations; elements of quantum information theory and quantum logic; Schrödinger’s and von Neumann’s equations; unitary dynamics; and positive operator valued measures. They also define the basic mathematical notions related to the quantum formalism: Hilbert space; scalar product; norm; Hermitian operator (matrix); projector; and unitary operator and adjoint operator. This chapter may be useful for newcomers to the field, but for those readers who have preliminary knowledge about quantum mechanics (QM) they can proceed directly to advanced chapters. These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.