相关论文: New Algebraic Formulation of Density Functional Ca…

We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…

The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…

A number of numeric measures like rough inclusion functions (RIFs) are used in general rough sets and soft computing. But these are often intrusive by definition, and amount to making unjustified assumptions about the data. The…

Statistical inference in high dimensional settings has recently attracted enormous attention within the literature. However, most published work focuses on the parametric linear regression problem. This paper considers an important…

The main aim of this paper is to provide a novel approach to deriving identities for the Bernstein polynomials using functional equations. We derive various functional equations and differential equations using generating functions.…

A mathematically rigorous Hamiltonian formulation for classical and quantum field theories is given. New results include clarifications of the structure of linear fields, and a plausible formulation for nonlinear fields. Many mathematical…

The neutron distribution of neutron-rich nuclei provides critical information on the structure of finite nuclei and neutron stars. Parity violating experiments -- such as PREX and CREX -- provide a clean and largely model-independent…

Most classical results in circuit complexity theory concern circuits over the Boolean domain. Besides their simplicity and the ease of comparing different languages, the actual architecture of computers is also an important motivating…

Numerous formalisms and dedicated algorithms have been designed in the last decades to model and solve decision making problems. Some formalisms, such as constraint networks, can express "simple" decision problems, while others are designed…

In this paper, we show how a construction of an implicit complexity model can be implemented using concepts coming from the core of von Neumann algebras. Namely, our aim is to gain an understanding of classical computation in terms of the…

A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…

Density matrices are powerful mathematical tools for the description of closed and open quantum systems. Recently, methods for the direct computation of density matrix elements in scalar quantum field theory were developed based on thermo…

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…

The work is devoted to the construction of a new type of intervals -- functional intervals. These intervals are built on the idea of expanding boundaries from numbers to functions. Functional intervals have shown themselves to be promising…

We give a generalization of the random matrix ensembles, including all lassical ensembles. Then we derive the joint density function of the generalized ensemble by one simple formula, which give a direct and unified way to compute the…

Implicit computational complexity, which aims at characterizing complexity classes by machine-independent means, has traditionally been based, on the one hand, on programs and deductive formalisms for free algebras, and on the other hand on…