Related papers: Direct ab initio calculation of the dynamical matr…
An ab initio method for calculating electron-phonon coupling parameters is presented. The method is an extension of the plane-wave-based linear-response method for the calculation of lattice dynamics. Results for the mass enhancement…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
In this paper we introduce a new method for exact decomposition of propagating, nonlinear magnetohydrodynamic (MHD) disturbances into their component eigenenergies associated with the familiar slow, Alfv\'en, and fast wave eigenmodes, and…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
We present a method of incorporating the discrete dipole approximation (DDA) method with the point matching method to formulate the T-matrix for modeling arbitrarily shaped micro-sized objects. The \emph{T}-matrix elements are calculated…
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.…
In this paper we derive an almost explicit analytic formula for asymptotic eigenenergy expansion of arbitrary odd degree polynomial potentials of the form $V(x)=(ix)^{2N+1}+\beta _{1}x^{2N}+\beta _{2}x^{2N-1}+\cdot \cdot \cdot \cdot \cdot…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…
We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
We present an \emph{ab-initio} approach for computing the photoionization spectrum near autoionization resonances in multi-electron systems. While traditional (Hermitian) theories typically require computing the continuum states, which are…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
We have developed a phonon calculation software based on the supercell finite displacement method: ARES-Phonon. It can perform phonon and related property calculations using either non-diagonal or diagonal supercell approaches. Particularly…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
In this article, a numerical analysis of the asymptotic behavior of the discrete energy associated to a dissipative coupled wave system is conducted. The numerical approximation of the system is constructed using the P1 finite element…