相关论文: Benchmark potential energy curve for collinear H$_…
A potential energy curve (PEC) accurate to a fraction of 1 ppm ($1:10^6$) is computed for the $^3\Sigma_\mathrm{u}^+$ state of He$_2$ endowed with relativistic and QED corrections. The nuclear Schr\"odinger equation is solved on this PEC…
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
An alternative approximation scheme has been used in solving the Schrodinger equation for the exponential-cosine-screened Coulomb potential. The bound state energ\i es for various eigenstates and the corresponding wave functions are…
This paper presents a novel and efficient approach for the computation of energy eigenvalues in quantum semiconductor heterostructures. Accurate determination of the electronic states in these heterostructures is crucial for understanding…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
We consider the focussing energy-critical inhomogeneous nonlinear Schr\"odinger equation: $$ iu_t + \Delta u + g|u|^2u = 0, u(0)= \varphi \in \dot{H}^1,\;\; 0 \le g_i \le |x|g \le g_s.$$ On the road map of Kenig-Merle \cite{km} we show the…
We describe a systematic approach for the efficient numerical solution of nonlinear Schr\"odinger-type partial differential equations of the form $(K +V + g|\psi|^2)\psi=0$, with an energy operator $K$, a scalar potential $V$, and a scalar…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
An alternative approximation scheme has been used in solving the Schroedinger equation for the exponential-cosine-screened Coulomb potential. The bound state energies for various eigenstates and the corresponding wave functions are obtained…
In this paper, calculated energies of the lowest bound state of Coulomb three-body systems containing an electron ($e^-$), a negatively charged muon ($\mu^-$) and a nucleus ($N^{Z+}$) of charge number Z are reported. The 3-body relative…
For quasiexactly solvable (QES) potentials a certain number of wave functions and energy levels can be analytically calculated. The complexity of an explicit calculation of the energy levels grows with the dimension of the QES sector. For a…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
We have developed a simple method to solve anharmonic oscillators equations. The idea of our method is mainly based on the partitioning of the potential curve into (n+1) small intervals, solving the Schr\"odinger equation in each…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
A new approximation scheme to the centrifugal term is proposed to obtain the $l\neq 0$ bound-state solutions of the Schr\"{o}dinger equation for an exponential-type potential in the framework of the hypergeometric method. The corresponding…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
An alternative approximation scheme has been used in solving the Schrodinger equation to the more general case of exponential screened Coulomb potential, V(r)=-(a/r)\[1+(1+br)e^{-2br}]. The bound state energies of the 1s, $2s, and…