Related papers: Prediction of many-electron wavefunctions using at…
Multi-time wave functions are wave functions that have a time variable for every particle, such as $\phi(t_1,x_1,\ldots,t_N,x_N)$. They arise as a relativistic analog of the wave functions of quantum mechanics but can be applied also in…
In this work, we present expressions for the full effective potential corresponding to the one-photon exchange interaction within the framework of an effective Schr\"{o}dinger-like equation, which is derived exactly from the Bethe-Salpeter…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
We present a computer program which solves the Schrodinger equation of the stationary states for an average nuclear potential of Woods-Saxon type. In this work, we take specifically into account triaxial (i.e. ellipsoidal) nuclear surfaces.…
We analysed the dynamics of the positively charged ions of diatomic molecules (${\rm X_{2}^{+}}$ and ${\rm XY^{+}}$), in which the bond is realised by the single electron. We assumed that the atomic cores separated by the distance $R$ were…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
We derive a nonsymmetrized 8-band effective-mass Hamiltonian for quantum-dot heterostructures (QDHs) in Burt's envelope-function representation. The 8x8 radial Hamiltonian and the boundary conditions for the Schroedinger equation are…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
We consider the time-dependent Schr\"odinger equation on a Riemannian manifold $\mathcal{A}$ with a potential that localizes a certain class of states close to a fixed submanifold $\mathcal{C}$. When we scale the potential in the directions…
We write a computer program that uses the recursion relation to calculate wave function in the harmonic-oscillator potential for specified values of E/hv (with its deviation 0.001) containing only even numbers of v (0,2,4,...). In this…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
The behavior of classical monochromatic waves in stationary media is shown to be ruled by a novel, frequency-dependent function which we call Wave Potential, and which we show to be encoded in the structure of the Helmholtz equation. An…
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…
A principle is proposed according to which the dynamics of a quantum particle in a one-dimensional configuration space (OCS) is determined by a variational problem for two functionals: one is based on the mean value of the Hamilton…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…