Related papers: Universal Approach for Determining Multi-Dimension…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
The role of anharmonic effects on the excitation of the double giant dipole resonance is investigated in a simple macroscopic model.Perturbation theory is used to find energies and wave functions of the anharmonic ascillator.The cross…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
The new perturbation theory for the problem of nonstationary anharmonic oscillator with polynomial nonstationary perturbation is proposed. As a zero order approximation the exact wave function of harmonic oscillator with variable frequency…
A quantum anharmonic oscillator is defined by the Hamiltonian ${\cal H}= -\frac{ {\rm d^{2}}}{{\rm d}x^{2}} + V(x)$, where the potential is given by $V(x) = \sum_{i=1}^{m} c_{i} x^{2i}$ with $c_{m}>0$. Using the Sinc collocation method…
A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic…
We perform a perturbative calculation of the physical observables, in particular pseudo-Hermitian position and momentum operators, the equivalent Hermitian Hamiltonian operator, and the classical Hamiltonian for the PT-symmetric cubic…
A general algorithm for computing the quadrupole-hyperfine effects in the rovibrational spectra of polyatomic molecules is presented for the case of ammonia (NH$_3$). The method extends the general variational approach TROVE by adding the…
Hagedorn wavepacket dynamics yields exact single vibronic level (SVL) fluorescence spectra in global harmonic models. To partially describe the effects of anharmonicity, important in the spectra of real molecules, we describe a combination…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
We propose a method to incorporate the coupling between shape and pairing collective degrees of freedom in the framework of the interacting boson model (IBM), based on the nuclear density functional theory. To account for pairing…
Using a newly suggested algorithm of Gozzi, Reuter, and Thacker for calculating the excited states of one dimensional systems, we determine approximately the eigenvalues and eigenfunctions of the anharmonic oscillator, described by the…
We propose a method, based on a Generalized Heisenberg Algebra (GHA), to reproduce the anharmonic spectrum of diatomic molecules. The theoretical spectrum generated by GHA allows us to fit the experimental data and to obtain the…
Deformation quantization is a powerful tool to quantize some classical systems especially in noncommutative space. In this work we first show that for a class of special Hamiltonian one can easily find relevant time evolution functions and…