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Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
Background: Mean-field methods based on an energy density functional (EDF) are powerful tools used to describe many properties of nuclei in the entirety of the nuclear chart. The accuracy required on energies for nuclear physics and…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
In the last 10 years, we have observed an important increase of interest in the application of time-dependent energy density functional theory (TD-EDF). This approach allows to treat nuclear structure and nuclear reaction from small to…
Energy density functional (EDF) theory provides a unified framework for the description of nuclei and of infinite nuclear matter. In principle, it facilitates direct connections between nuclear data and the nuclear equation of state (EoS).…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
Due to the increasing demand for high performance and cost reduction within the framework of complex system design, numerical optimization of computationally costly problems is an increasingly popular topic in most engineering fields. In…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
Converged approximate density functional calculations usually do not bind anions, due to large self-interaction error. But Hartree-Fock calculations have no such prob- lem, producing negative HOMO energies. A recently proposed scheme for…
Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…
The analytical expression of the density-dependent binding energy per nucleon for the relativistic mean field (RMF), also known as the relativistic energy density functional (Relativistic-EDF), is used to obtain the isospin-dependent…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and…
This work presents a machine learning approach to optimize the energy efficiency (EE) in a multi-cell wireless network. This optimization problem is non-convex and its global optimum is difficult to find. In the literature, either simple…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…