Related papers: Density functional theory and quantum computation
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
A unified formulation of the density functional theory is constructed on the foundations of entropic inference in both the classical and the quantum regimes. The theory is introduced as an application of entropic inference for inhomogeneous…
Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. This Feature Article highlights the use of density functional…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…
We determine the universal law for fidelity decayin quantum computations of complex dynamics in presenceof internal static imperfections in a quantum computer. Our approach is based on random matrix theory applied toquantum computations in…
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.…
Orbital-Free Density Functional Theory (OF-DFT) promises to describe the electronic structure of very large quantum systems, being its computational cost linear with the system size. However, the OF-DFT accuracy strongly depends on the…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
Time-Dependent Density Functional Theory is mathematically formulated through non-linear coupled time-dependent 3-dimensional partial differential equations and it is natural to expect a strong sensitivity of its solutions to variations of…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations, and in particular not for Molecular Dynamics (MD) studies: the theorem by Hohenberg and Kohn teaches us that for any…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is enough to…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
The equations of time-dependent density functional theory are derived, via the expression for the quantum weak value, from ring polymer quantum theory using a symmetry between time and imaginary time. The imaginary time path integral…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement…