相关论文: Numerical stability and efficiency of response pro…
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,…
A variational formulation of the time--dependent linear response based on the Sternheimer method is developed in order to make practical ab initio calculations of dynamical spin susceptibilities of solids. Using gradient density functional…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
In the last few decades, numerical simulation for nonlinear oscillators has received a great deal of attention, and many researchers have been concerned with the design and analysis of numerical methods for solving oscillatory problems. In…
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…
The Numerical Assembly Technique is extended to investigate arbitrary planar frame structures with the focus on the computation of natural frequencies. This allows us to obtain highly accurate results without resorting to spatial…
Quantifying materials' dynamical responses to external electromagnetic fields is central to understanding their physical properties. Here we present an implementation of the density functional perturbation theory for the computation of…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
In this article, it is shown how the extended conformal Einstein field equations and a gauge based on the properties of conformal geodesics can be used to analyse the non-linear stability of de Sitter-like spacetimes with spatial sections…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
One of the most popular methods of controlling dynamical systems is feedback. It can be used without acquiring detailed knowledge of the underlying system. In this work, we study the stability of fractional-order linear difference equations…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
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…
Stable distributions are an important class of infinitely-divisible probability distributions, of which two special cases are the Cauchy distribution and the normal distribution. Aside from a few special cases, the density function for…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
A Gaussian resolution method for the computation of equilibrium density matrices rho(T) for a general multidimensional quantum problem is presented. The variational principle applied to the ``imaginary time'' Schroedinger equation provides…