Related papers: A Time-Dependent Random State Approach for Large-s…
We review an approach where the energy functional of Density-Functional Theory (DFT) can be determined without empiricism via a Quantum Monte Carlo (QMC) procedure. The idea consists of a nested iterative loop where the configurational…
Theoretical studies of localization, anomalous diffusion and ergodicity breaking require solving the electronic structure of disordered systems. We use free probability to approximate the ensemble- averaged density of states without exact…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
We study the large deviation function for the empirical measure of diffusing particles at one fixed position. We find that the large deviation function exhibits anomalous system size dependence in systems that satisfy the following…
Electronic density of states (DOS) at Fermi level has been investigated in ultrathin Ag films grown on Si(111)-(7x7) down to the two dimensional limit of a single atomic layer. Measurement of DOS at Fermi level by scanning tunneling…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
We describe a further development of the stochastic state selection method, which is a kind of Monte Carlo method we have proposed in order to numerically study large quantum spin systems. In the stochastic state selection method we make a…
Understanding the asymptotic behavior of physical quantities in the thermodynamic limit is a fundamental problem in statistical mechanics. In this paper, we study how fast the eigenstate expectation values of a local operator converge to a…
The rates at which a user can generate device-independent quantum random numbers from a Bell-type experiment depend on the measurements that he performs. By numerically optimising over these measurements, we present lower bounds on the…
We present a graphical approach to understanding the degeneracy, density of states, and cumulative state number for some simple quantum systems. By taking advantage of basic computing operations we define a straightforward procedure for…
A novel Information Theory based method for determining the density of states from prior information is presented. The energy dependence of the density of states is determined from the observed number of states per energy interval and model…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We simulate scanning probe imaging of the local density of states related to scattering Fermi level wave functions inside a resonant cavity. We calculate potential landscape within the cavity taking into account the Coulomb charge of the…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
Time series data provided by single-molecule Forster resonance energy transfer (sm-FRET) experiments offer the opportunity to infer not only model parameters describing molecular complexes, e.g. rate constants, but also information about…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
A logical foundation of equilibrium state density functional theory in a Kohn-Sham type formulation is presented on the basis of Mermin's treatment of the grand canonical state. it is simpler and more satisfactory compared to the usual…
The time-dependent superfluid local density approximation (TDSLDA) is an extension of the Hohenberg-Kohn density functional theory (DFT) to time-dependent phenomena in superfluid fermionic systems. Unlike linear response theory, which is…
Multi-dimensional density of states provides a useful description of complex frustrated systems. Recent advances in Monte Carlo methods enable efficient calculation of the density of states and related quantities, which renew the interest…
Probability density estimation is a core problem of statistics and signal processing. Moment methods are an important means of density estimation, but they are generally strongly dependent on the choice of feasible functions, which severely…