Related papers: Time-dependent coupled cluster with orthogonal ada…
We propose a new formulation of time-dependent coupled cluster with adaptive basis functions and division of the one-particle space into active and secondary subspaces. The formalism is fully bivariational in the sense of a real-valued…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
A dynamical formulation of coupled cluster theory is derived using a variational principle. By allowing time-dependent single-particle functions, a high degree of adaptivity is introduced, allowing complex systems to be simulated with high…
The time-dependent equation-of-motion coupled cluster (TD-EOM-CC) and time-dependent coupled cluster (TDCC) methods are compared by simulating Rabi oscillations for different numbers of non-interacting atoms in a classical electromagnetic…
We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical…
Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled- cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
We present equations of motion (EOMs) for general time-dependent wave functions with exponentially parametrized biorthogonal basis sets. The equations are fully bivariational in the sense of the time-dependent bivariational principle…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
The dynamics of time-dependent coupled oscillator model for the charged particle motion subjected to a time-dependent external magnetic field is investigated. We used canonical transformation approach for the classical treatment of the…
In coupled cluster methods, the electronic states are biorthonormal in the sense that the left states are orthonormal to the right states. Here we present an extension of this formalism to a left and right total molecular wave function.…
Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather…
We study a multi-determinant approach to the time evolution of the nuclear wave functions (TDMD). We employ the Dirac variational principle and use as anzatz for the nuclear wave-function a linear combination of Slater determinants and…
We present a time-dependent extension of logarithmic perturbation theory for nonrelativistic quantum dynamics governed by the Schr\"odinger equation, in which the logarithm of the wave function is expanded in powers of a coupling constant.…
A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photoelectron/ UV-VIS absorption spectra, as well as time-dependent properties for non-adiabatic vibronic models, going beyond the…
We study time-dependent coupled-cluster theory in the framework of nuclear physics. Based on Kvaal's bi-variational formulation of this method [S. Kvaal, arXiv:1201.5548], we explicitly demonstrate that observables that commute with the…
We propose a systematic approach to the basis set extension for nonadiabatic dynamics of entangled combination of nuclear coherent states (CSs) evolving according to the time-dependent variational principle (TDVP). TDVP provides a rigorous…
We present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schr\"{o}dinger equations. The approach is based on the property of the Hamiltonian operator to commute…