Related papers: A new and efficient approach to time-dependent den…
We rigorously derive non-equilibrium space-time fluctuation for the particle density of a system of reflected diffusions in bounded Lipschitz domains in $\mathbb R^d$. The particles are independent and are killed by a time-dependent…
We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic…
The concept of supersymmetry developed in particle physics has been applied to various fields of modern physics. In quantum mechanics, the supersymmetric systems refer to the systems involving two supersymmetric partner Hamiltonians, whose…
In this work, we will calculate and analyze the frequency dependent electric polarizability of a particle which is bound by a one-dimensional delta potential. A perturbation technique based on the work by Nozieres will be employed to…
Time-dependent density functional theory is implemented in an all electron solid-state code for the case of fully non-collinear spins. We use this to study laser induced demagnetization in Fe, Co and Ni. It is shown that this…
We investigate the convergence behavior of the extended dynamic mode decomposition for constructing a discretization of the continuity equation associated with the Lorenz equations using a nonlinear dictionary of over 1,000,000 terms. The…
A reliable and efficient computation of the entire single-particle spectrum of correlated molecules is an outstanding challenge in the field of quantum chemistry, with standard density functional theory approaches often giving an inadequate…
Motivated by the recent developments in terahertz spectroscopy using pump-probe setups to study correlated electronic materials, we review the field theoretical formalism to compute finite frequency nonlinear electro-optical responses in…
We propose a continuous approach to computing the pseudospectra of linear operators with compact or compact-plus-scalar resolvent, following a 'solve-then-discretize' strategy. Instead of taking a finite section approach or using a…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
A theoretical approach for a non-perturbative dynamical description of two interacting atoms in an optical lattice potential is introduced. The approach builds upon the stationary eigenstates found by a procedure described in Grishkevich et…
Spectral densities encode non-perturbative information that enters the calculation of a plethora of physical observables in strongly coupled field theories. Phenomenological applications encompass aspects of standard-model hadronic physics,…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
We present a theory of linear optical constants based on a single-particle density matrix and implemented in an extension of the real-space multiple scattering code FEFF. This approach avoids the need to compute wave-functions explicitly,…
Linear response calculations based on the time-dependent density-functional theory are presented. Especially, we report results of the finite amplitude method which we have recently proposed as an alternative and feasible approach to the…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…