Related papers: A Time-Dependent Random State Approach for Large-s…
An algorithm to calculate the density of states, based on the well-known Wang-Landau method, is introduced. Independent random walks are performed in different restricted ranges of energy, and the resultant density of states is modified by…
Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use. For one electron it is shown there is no initial-state dependence: for any…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
We present a new Monte Carlo algorithm that produces results of high accuracy with reduced simulational effort. Independent random walks are performed (concurrently or serially) in different, restricted ranges of energy, and the resultant…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
We present a novel algorithm to compute the density of states, which is proven to converge to the correct result. The algorithm is very general and can be applied to a wide range of models, in the frameworks of Statistical Mechanics and…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We study the problem of computing energy density in one-dimensional quantum systems. We show that the ground-state energy per site or per bond can be computed in time (i) independent of the system size and subexponential in the desired…
We derive a powerful yet simple method for analyzing the local density of states in gapless one dimensional fermionic systems, including extensions such as momentum dependent interaction parameters and hard-wall boundaries. We study the…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
The space- and temperature-dependent electron distribution $n(r,T)$ determines optoelectronic properties of disordered semiconductors. It is a challenging task to get access to $n(r,T)$ in random potentials, avoiding the time-consuming…
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…