Add to ORKGA first-principle computation of materials properties using quantum mechanics under the Born-Oppenheimer approximation (Finnis, 2003) involves the estimation of the electronic wave-functions by solving the time-independent Schrödinger’s equation. This is an eigenvalue problem given by Hψi = iψi, (1a
In quantum mechanics, the Schrodinger equation allows us to describe the behavior of a system mathem...
We consider the eigenvalue problem for a one-dimensional molecular-type quantum Hamiltonian that has...
The Hartree and Hartree-Fock methods represent good starting points for the calculation of eigenvalu...
At the scale of molecules, atoms and electrons all physical systems are described by quantum mechani...
The fundamental equation governing a non-relativistic quantum system of N particles is the time-depe...
We develop a formalism to accurately account for the renormalization of electronic structure due to ...
We develop a formalism to accurately account for the renormalization of electronic structure due to ...
1.8-1. Eigenvalue problem. Cauchy problem for the Schrodinger’s equation. The Schrodinger’s (Schröd...
This project enumerates methods utilizing discretized centered-difference approximations on the seco...
The electronic Schrödinger equation describes the motion of N-electrons under Coulomb interaction fo...
(ABSTRACT) We discuss the physical problem of a molecule interacting with an electromagnetic eld pul...
Abstract. Born-Oppenheimer, Smoluchowski, Langevin, Ehrenfest and surface-hopping dynamics are shown...
The aim of this article is to propose a new reduced-order modelling approach for parametric eigenval...
This paper considers the solution of a family of Schrodinger equations, characterized by one or more...
This paper considers the solution of a family of Schrodinger equations, characterized by one or more...
In quantum mechanics, the Schrodinger equation allows us to describe the behavior of a system mathem...
We consider the eigenvalue problem for a one-dimensional molecular-type quantum Hamiltonian that has...
The Hartree and Hartree-Fock methods represent good starting points for the calculation of eigenvalu...
At the scale of molecules, atoms and electrons all physical systems are described by quantum mechani...
The fundamental equation governing a non-relativistic quantum system of N particles is the time-depe...
We develop a formalism to accurately account for the renormalization of electronic structure due to ...
We develop a formalism to accurately account for the renormalization of electronic structure due to ...
1.8-1. Eigenvalue problem. Cauchy problem for the Schrodinger’s equation. The Schrodinger’s (Schröd...
This project enumerates methods utilizing discretized centered-difference approximations on the seco...
The electronic Schrödinger equation describes the motion of N-electrons under Coulomb interaction fo...
(ABSTRACT) We discuss the physical problem of a molecule interacting with an electromagnetic eld pul...
Abstract. Born-Oppenheimer, Smoluchowski, Langevin, Ehrenfest and surface-hopping dynamics are shown...
The aim of this article is to propose a new reduced-order modelling approach for parametric eigenval...
This paper considers the solution of a family of Schrodinger equations, characterized by one or more...
This paper considers the solution of a family of Schrodinger equations, characterized by one or more...
In quantum mechanics, the Schrodinger equation allows us to describe the behavior of a system mathem...
We consider the eigenvalue problem for a one-dimensional molecular-type quantum Hamiltonian that has...
The Hartree and Hartree-Fock methods represent good starting points for the calculation of eigenvalu...