Search results for "density matrix"
showing 10 items of 106 documents
Supersolid-superfluid phase separation in the extended Bose-Hubbard model
2021
Recent studies have suggested a new phase in the extended Bose-Hubbard model in one dimension at integer filling [1,2]. In this work, we show that this new phase is phase-separated into a supersolid and superfluid part, generated by mechanical instability. Numerical simulations are performed by means of the density matrix renormalization group algorithm in terms of matrix product states. In the phase-separated phase and the adjacent homogeneous superfluid and supersolid phases, we find peculiar spatial patterns in the entanglement spectrum and string-order correlation functions and show that they survive in the thermodynamic limit. In particular, we demonstrate that the elementary excitatio…
Uniform analytic description of dephasing effects in two-state transitions
2007
We describe the effect of pure dephasing upon the time-dependent dynamics of two-state quantum systems in the framework of a Lindblad equation for the time evolution of the density matrix. A uniform approximate formula is derived, which modifies the corresponding lossless transition probability by an exponential factor containing the dephasing rate and the interaction parameters. This formula is asymptotically exact in both the diabatic and adiabatic limits; comparison with numerical results shows that it is highly accurate also in the intermediate range. Several two-state models are considered in more detail, including the Landau-Zener, Rosen-Zener, Allen-Eberly, and Demkov-Kunike models, …
Exact Numerical Treatment of Finite Quantum Systems Using Leading-Edge Supercomputers
2005
Using exact diagonalization and density matrix renormalization group techniques a finite-size scaling study in the context of the Peierls-insulator Mott-insulator transition is presented. Program implementation on modern supercomputers and performance aspects are discussed.
Response calculations based on an independent particle system with the exact one-particle density matrix: Excitation energies
2012
Adiabatic response time-dependent density functional theory (TDDFT) suffers from the restriction to basically an occupied → virtual single excitation formulation. Adiabatic time-dependent density matrix functional theory allows to break away from this restriction. Problematic excitations for TDDFT, viz. bonding-antibonding, double, charge transfer, and higher excitations, are calculated along the bond-dissociation coordinate of the prototype molecules H2 and HeH+ using the recently developed adiabatic linear response phase-including (PI) natural orbital theory (PINO). The possibility to systematically increase the scope of the calculation from excitations out of (strongly) occupied into wea…
General restrictions for the relaxation constants of the polarization moments of the density matrix
1992
General inequalities for the relaxation constants of polarization moments are examined. Concrete numerical limitations for the values of these constants are obtained. In recent years it has been generally accepted to characterize the distribution of the angular momentum j of atomic as well as molecular states in the framework of the irreducible tensorial operators PG. The state is described by means of polarization moments p& which are the expansion coefficients of the angular momentum density matrix pm,,,, on the tensorial operators pz:
NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach
2000
A scheme for the calculation of NMR chemical shifts using local second-order Moller–Plesset (LMP2) perturbation theory together with gauge-including atomic orbitals (GIAOs) is presented. Test calculations on the basis of a preliminary implementation within a conventional GIAO-MP2 code show that the deviations between GIAO-LMP2 and GIAO-MP2 are small, e.g., for 13C typically less than 1 ppm, and that the GIAO-LMP2 approach holds great promise for application to larger molecules.
On new efficient algorithms for PIMC and PIMD
2002
Abstract The properties of various algorithms, estimators, and high-temperature density matrix (HTDM) decompositions relevant for path integral simulations are discussed. It is shown that Fourier accelerated path integral molecular dynamics (PIMD) completely eliminates slowing down with increasing Trotter number P . A new primitive estimator of the kinetic energy for use in PIMD simulations is found to behave less pathologically than the original virial estimator. In particular, its variance does not increase significantly with P . Two non-primitive HTDM decompositions are compared as well: one decomposition used in the Takahashi Imada algorithm and another one based on an effective propaga…
Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations
2010
Decomposing the Hartree-Fock one-electron density matrix and a virtual pseudodensity matrix, we obtain an orthogonal set of normalized molecular orbitals with local character to be used in post-Hartree-Fock calculations. The applicability of the procedure is illustrated by calculating CCSD(T) energies and CCSD molecular properties in reduced active spaces. © 2010 American Institute of Physics.
Dissipation of vibronic energy in a dimer
1992
Abstract The density matrix theory is used for the study of the dissipative quantum dynamics of electron transfer in a dimer. The vibrational modes of the dimer are divided into a single interaction coordinate coupling to the transfered electron and the remaining modes which form a dissipative environment. To correlate the dissipative dynamics with the exact eigenlevels computed for the model system without dissipative environment we analyse the time dependence of the expectation value of the number of vibrational quanta. We analyse the renormalisation of the eigenvalues due to the damping and the relaxation of an excitation into these states.
Integral-geometrical consideration of density matrices
1995
The ensemble N-representability problem for the k-th order reduced density matrix (k-RDM) as well as the problem of reconstruction of the N-particle system density matrices (N-DM) from a given k-RDM are studied. The spatial parts of the k-RDM expansion in terms of spin tensorial operators {Theta}{sub {lambda}} are represented using particular values (at specially chosen {Xi} = {Xi}{sub o}) of the Radon transform D{sub N{lambda}} D{sub N{lambda}}({Xi}) of the N-DM spatial parts (or their sums) D{sub N{lambda}}({chi}{prime}{vert_bar}{chi}{double_prime}) (here, {Xi} is a d-plane in the n-space {Re}{double_prime} of {chi} = ({chi}{prime}, {chi}{double_prime}), with n = 6N, d = 3(N - k), {chi}{p…