Quantum mechanical/quantum mechanical methods. I. A divide and conquer strategy for solving the Schrödinger equation for large molecular systems using a composite density functional–semiempirical Hamiltonian

2000 ◽  
Vol 113 (14) ◽  
pp. 5604-5613 ◽  
Author(s):  
Valentin Gogonea ◽  
Lance M. Westerhoff ◽  
Kenneth M. Merz
Keyword(s):  
Schrödinger Equation ◽  
Schrodinger Equation ◽  
Density Functional ◽  
Divide And Conquer ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Mechanical Methods

scholarly journals Generation of Time-Independent and Time-Dependent Harmonic Oscillator-Like Potentials Using Supersymmetric Quantum Mechanics

2018 ◽  
Vol 4 (1) ◽  
pp. 47-55
Author(s):  
Timothy Brian Huber
Keyword(s):  
Quantum Mechanics ◽  
Schrödinger Equation ◽  
Harmonic Oscillator ◽  
Mechanical System ◽  
Schrodinger Equation ◽  
Supersymmetric Quantum Mechanics ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Quantum Mechanical System ◽  
Intertwining Operator

The harmonic oscillator is a quantum mechanical system that represents one of the most basic potentials. In order to understand the behavior of a particle within this system, the time-independent Schrödinger equation was solved; in other words, its eigenfunctions and eigenvalues were found. The first goal of this study was to construct a family of single parameter potentials and corresponding eigenfunctions with a spectrum similar to that of the harmonic oscillator. This task was achieved by means of supersymmetric quantum mechanics, which utilizes an intertwining operator that relates a known Hamiltonian with another whose potential is to be built. Secondly, a generalization of the technique was used to work with the time-dependent Schrödinger equation to construct new potentials and corresponding solutions.

scholarly journals Towards a density functional theory of molecular fragments. What is the shape of atoms in molecules?

2020 ◽  
Vol 44 (170) ◽  
pp. 269-279
Author(s):  
Victor H. Chávez ◽  
Adam Wasserman
Keyword(s):  
Density Functional Theory ◽  
Schrödinger Equation ◽  
Schrodinger Equation ◽  
Density Functional ◽  
Computational Cost ◽  
Atoms In Molecules ◽  
Electronic Density ◽  
Functional Theory ◽  
New Methods ◽  
The Cost

In some sense, quantum mechanics solves all the problems in chemistry: The only thing one has to do is solve the Schrödinger equation for the molecules of interest. Unfortunately, the computational cost of solving this equation grows exponentially with the number of electrons and for more than ~100 electrons, it is impossible to solve it with chemical accuracy (~ 2 kcal/mol). The Kohn-Sham (KS) equations of density functional theory (DFT) allow us to reformulate the Schrödinger equation using the electronic probability density as the central variable without having to calculate the Schrödinger wave functions. The cost of solving the Kohn-Sham equations grows only as N3, where N is the number of electrons, which has led to the immense popularity of DFT in chemistry. Despite this popularity, even the most sophisticated approximations in KS-DFT result in errors that limit the use of methods based exclusively on the electronic density. By using fragment densities (as opposed to total densities) as the main variables, we discuss here how new methods can be developed that scale linearly with N while providing an appealing answer to the subtitle of the article: What is the shape of atoms in molecules?

scholarly journals Review of Feynman’s Path Integral in Quantum Statistics: from the Molecular Schrödinger Equation to Kleinert’s Variational Perturbation Theory

2014 ◽  
Vol 15 (4) ◽  
pp. 853-894 ◽  
Author(s):  
Kin-Yiu Wong
Keyword(s):  
Schrödinger Equation ◽  
Path Integral ◽  
Schrodinger Equation ◽  
Stochastic Methods ◽  
Phosphoryl Transfer ◽  
Many Body ◽  
Molecular Systems ◽  
Pi Method ◽  
Variational Perturbation ◽  
Kp Theory

AbstractFeynman’s path integral reformulates the quantum Schrödinger differential equation to be an integral equation. It has been being widely used to compute internuclear quantum-statistical effects on many-body molecular systems. In this Review, the molecular Schrödinger equation will first be introduced, together with the Born-Oppenheimer approximation that decouples electronic and internuclear motions. Some effective semiclassical potentials, e.g., centroid potential, which are all formulated in terms of Feynman’s path integral, will be discussed and compared. These semiclassical potentials can be used to directly calculate the quantum canonical partition function without individual Schrödinger’s energy eigenvalues. As a result, path integrations are conventionally performed with Monte Carlo and molecular dynamics sampling techniques. To complement these techniques, we will examine how Kleinert’s variational perturbation (KP) theory can provide a complete theoretical foundation for developing non-sampling/non-stochastic methods to systematically calculate centroid potential. To enable the powerful KP theory to be practical for many-body molecular systems, we have proposed a new path-integral method: automated integration-free path-integral (AIF-PI) method. Due to the integration-free and computationally inexpensive characteristics of our AIF-PI method, we have used it to perform ab initio path-integral calculations of kinetic isotope effects on proton-transfer and RNA-related phosphoryl-transfer chemical reactions. The computational procedure of using our AIF-PI method, along with the features of our new centroid path-integral theory at the minimum of the absolute-zero energy (AMAZE), are also highlighted in this review.

scholarly journals Ab Initio Quantum–Mechanical Predictions of Semiconducting Photocathode Materials

Micromachines ◽  
2021 ◽  
Vol 12 (9) ◽  
pp. 1002
Author(s):  
Caterina Cocchi ◽  
Holger-Dietrich Saßnick
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Particle Accelerator ◽  
Quantum Mechanical ◽  
Many Body ◽  
Computational Accuracy ◽  
Electron Sources ◽  
Mechanical Methods ◽  
The Status ◽  
Many Body Perturbation Theory

Ab initio quantum–mechanical methods are well-established tools for material characterization and discovery in many technological areas. Recently, state-of-the-art approaches based on density-functional theory and many-body perturbation theory were successfully applied to semiconducting alkali antimonides and tellurides, which are currently employed as photocathodes in particle accelerator facilities. The results of these studies have unveiled the potential of ab initio methods to complement experimental and technical efforts for the development of new, more efficient materials for vacuum electron sources. Concomitantly, these findings have revealed the need for theory to go beyond the status quo in order to face the challenges of modeling such complex systems and their properties in operando conditions. In this review, we summarize recent progress in the application of ab initio many-body methods to investigate photocathode materials, analyzing the merits and the limitations of the standard approaches with respect to the confronted scientific questions. In particular, we emphasize the necessary trade-off between computational accuracy and feasibility that is intrinsic to these studies, and propose possible routes to optimize it. We finally discuss novel schemes for computationally-aided material discovery that are suitable for the development of ultra-bright electron sources toward the incoming era of artificial intelligence.

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