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Results for “Quantum mechanical principles”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

First-principles calculation of ballistic current from electron-hole interaction

The bulk photovoltaic effect (BPVE) has attracted increasing interest due to its potential to overcome the efficiency limit of traditional photovoltaics, and much effort has been devoted to understanding its underlying physics. However, previous work has shown that theoretical models of the shift current and the phonon-assisted ballistic current in real materials do not fully account for the experimental BPVE photocurrent, so other mechanisms should be investigated in order to obtain a complete picture of BPVE. As such, in this paper, we demonstrate two approaches that enable the ab initio calculation of the ballistic current originating from the electron-hole interaction in semiconductors. Using BaTiO 3 and monolayer MoS 2 as two examples, we show clearly that for them the asymmetric scattering from an electron-hole interaction is less appreciable than that from an electron-phonon interaction, indicating more scattering processes need to be included to further improve the BPVE theory. Moreover, we provide a first-principles approach for material prediction and design in order to search for materials with a larger ballistic current due to electron-hole interactions.

14 SOLAR ENERGY↗
DOE OSTI2022

Out-of-plane polarization and topological magnetic vortices in multiferroic CrPSe 3

Two-dimensional multiferroic materials are ideal systems for exploring new coupling mechanisms between different ferroic orders and producing novel quantum phenomena with potential applications. Here we employ first-principles density functional theory calculations to discover intrinsic ferroelectric and antiferroelectric phases of Cr⁢P⁢Se 3 , which show ferromagnetic order and compete with the centrosymmetric phase with an antiferromagnetic order. Our analysis shows that the electrical dipoles of such type-I multiferroic phases come from the out-of-plane displacements of phosphorus ions due to the stereochemically active lone pairs. The coupling between polar and magnetic orders creates the opportunity for tuning the magnetic ground state by switching from the centrosymmetric to the ferroelectric phase using an out-of-plane electric field. In ferroelectric and antiferroelectric phases, the combination of easy-plane anisotropy and Dzyaloshinskii-Moriya interactions indicates that they can host topological magnetic vortices such as meron pairs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phase stability in the Hf-N and Zr-N systems

Hf and Zr nitrides are promising compounds for many technologically important areas, including high-temperature structural applications, quantum computing, and solar and optical applications. Here, this article reports on a comprehensive first-principles statistical mechanics study of phase stability in the Hf-N and Zr-N binary systems. A high solubility of nitrogen in the hcp forms of Hf and Zr is predicted. The rocksalt forms of HfN and ZrN can also tolerate a high degree of off-stoichiometry through the introduction of nitrogen and metal vacancies. The Hf-N binary favors a family of stacking faulted parent crystal structures at intermediate nitrogen concentrations that host a unique form of short-range order among nitrogen interstitials and vacancies. These phases can accommodate some degree of configurational entropy and remain ordered to temperatures as high as 1200 K.

Monte Carlo methods↗
NASA NTRS1993

Disturbance, the uncertainty principle and quantum optics

It is shown how a disturbance-type uncertainty principle can be derived from an uncertainty principle for joint measurements. To achieve this, we first clarify the meaning of 'inaccuracy' and 'disturbance' in quantum mechanical measurements. The case of photon number and phase is treated as an example, and it is applied to a quantum non-demolition measurement using the optical Kerr effect.

Martens, Hans↗
DOE OSTI2023

Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water

The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer therapies. In particular, the dependence of different types of DNA damage on high-energy protons represents a significant knowledge void. Here, in this work, we employ first-principles real-time time-dependent density functional theory simulation, using a massively parallel supercomputer, to unravel the quantum-mechanical details of the energy transfer from high-energy protons to DNA in water. The calculations reveal that protons deposit significantly more energy onto the DNA sugar-phosphate side chains than onto the nucleobases, and greater energy transfer is expected onto the DNA side chains than onto water. As a result of this electronic stopping process, highly energetic holes are generated on the DNA side chains as a source of oxidative damage.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Minimization of Disorder as a Key Design Principle for Natural Sizes of Light Harvesting 2 Complexes

The light harvesting 2 (LH2) complex of purple bacteria has excellent energy conversion efficiency. Clarifying the design principle behind such efficiency at the atomistic level is crucial for understanding its structure–function relationship and can be utilized for the design of artificial light harvesting systems. To this end, we conducted comprehensive computational investigation of the dynamical and statistical nature of electronic excited states of pigment molecules in a natural LH2 complex with 9-fold symmetry and its two non-natural in silico analogues with 6- and 12-fold symmetries. To ensure reliable and efficient all-atomistic molecular dynamics simulations, we combined a well established interpolation approach for the construction of the potential energy surface with a neural network machine learning approach. Outcomes of these calculations clarify that non-natural forms of LH2-type complexes have significantly larger quasistatic disorder than those for the natural one. In addition, non-natural systems have more disruptions of the hydrogen bonding, underscoring its crucial role for reducing the disorder. On the other hand, local environmental dynamics are relatively insensitive to the structural changes although there is moderate enhancement in the anharmonic or interatomic components for the synthetic ones. These findings based on all-atomistic simulations provide direct computational evidence that the structure and sizes of natural LH2 complexes are designed to minimize the energetic disorder. We analyze quantitative implications of these for the energy transferring capability of the LH2 complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Origin of Chirality Induced Spin Selectivity in Photoinduced Electron Transfer

Here we propose a mechanism by which spin-polarization can be generated dynamically in chiral molecular systems undergoing photoinduced electron transfer. The proposed mechanism explains how spin-polarization emerges in systems where charge transport is dominated by incoherent hopping, mediated by spin-orbit and electronic exchange couplings through an intermediate charge transfer state. We derive a simple expression for the spin-polarization that predicts a nonmonotonic temperature dependence, consistent with recent experiments, and a maximum spin-polarization that is independent of the magnitude of the spin-orbit coupling. We validate this theory using approximate quantum master equations and the numerically exact hierarchical equations of motion. The proposed mechanism of chirality induced spin selectivity should apply to many chiral systems, and the ideas presented here have implications for the study of spin transport at temperatures relevant to biology and provide simple principles for the molecular control of spins in fluctuating environments.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

A Realistic Theory of Quantum Measurement

Abstract We propose that the ontic understanding of quantum mechanics can be extended to a fully realistic theory that describes the evolution of the wavefunction at all times, including during a measurement. In such an approach the wave equation should reduce to the standard wave equation when there is no measurement, and describe state reduction when the system is measured. The general wave equation must be nonlinear and nonlocal, and we require it to be time-symmetric; consequently, this approach is not a new interpretation but a new theory. The wave equation is an integrodifferential equation (IDE). The time symmetry requirement leads to a retrocausal approach, in which the wave equation is solved subject to initial and final conditions to determine history at intermediate times. We propose that different outcomes from (apparently) identically prepared experiments may result from uncontrolled parameters; both the nonlocality and the retrocausality of the theory imply that Bell’s Theorem cannot rule out such “hidden variables.” Beginning with Hamilton’s principle, we demonstrate the construction of such a theory by replacing the action with a functional designed to give rise to a nonlinear, nonlocal IDE as the wave equation. This IDE reduces to the standard wave equation (a differential equation) in the absence of a measurement, but exhibits state reduction to a single eigenvalue when the system interacts with another system with the properties of a measurement apparatus. We demonstrate several desirable features of this theory; for other properties we indicate their plausibility and possible avenues to a proof.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

On principles of emergent organization

After more than a century of concerted effort, physics still lacks basic principles of spontaneous organization. To appreciate why, we first state the problem, outline historical approaches, and survey the present state of the physics of self-organization. This frames the particular challenges arising from mathematical intractability and the resulting need for computational approaches, as well as those arising from a chronic failure to define structure. Then an overview of two modern mathematical formulations of organization—intrinsic computation and evolution operators—lays out a way to overcome these challenges. Together, the vantage point they afford shows how to account for the emergence of structured states via a statistical mechanics of systems arbitrarily far from equilibrium. The result is a constructive path forward to principles of organization that builds on mathematical identification of structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quasinormal modes and shadow of a Schwarzschild black hole with GUP

Highlights: • The physics of quantum corrected Schwarzschild Black Hole via GUP is investigated. • Quasinormal Modes (QNM) are obtained via WKB and numeric methods. • The relationship between shadow and QNM in the eikonal limit is established. • The quadratic and linear GUP parameters affect the results in a clear way. We consider quantum corrections for the Schwarzschild black hole metric by using the generalized uncertainty principle (GUP) to investigate quasinormal modes, shadow and their relationship in the eikonal limit. We calculate the quasinormal frequencies of the quantum-corrected Schwarzschild black hole by using the sixth-order Wentzel–Kramers–Brillouin (WKB) approximation, and also perform a numerical analysis that confirms the results obtained from this approach. We also find that the shadow radius is nonzero even at very small mass limit for finite GUP parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Monolayer 1T-LaN 2 : Dirac spin-gapless semiconductor of p -state and Chern insulator with a high Chern number

Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN 2 . Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. Here, the monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN 2 is a Dirac spin-gapless semiconductor of p-state. When the spin–orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354 meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C = 3, implying that monolayer 1T-LaN 2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.

2D materials↗
NASA NTRSDate not supplied

Predicting Melt Properties Using Atomistic Simulations With A Highly Accurate Physically Informed Neural Network Interatomic Potential

The use of a recently developed machine learning (ML) interatomic potential for molecular dynamics simulations of aluminum melt properties will be presented. Such properties are critical for process modeling in additive manufacturing, including the melt pool size, solidification, and formation of solidification microstructures. Direct first-principles modeling of these processes is computationally prohibitive whereas simulations employing ML potentials combine the high accuracy of quantum-mechanical methods with high computational speeds. The physically-informed neural network (PINN) method used herein, integrates a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. PINN potentials can accurately reproduce many properties of aluminum in both crystalline-solid and liquid phases. We examine the accuracy of a PINN Al potential in predicting the density, self-diffusivity, viscosity, and the tension of the liquid surface and liquid-solid interfaces. Comparison with experimental data and ab initio molecular dynamics calculations shows very good agreement for all properties tested.

molecular dynamics↗
DOE OSTI2021

Logarithmic criticality in transverse thermoelectric conductivity of the ferromagnetic topological semimetal CoMnSb

Here we report the results of our experimental studies on the magnetic, transport, and thermoelectric properties of the ferromagnetic metal CoMnSb. A sizable anomalous Hall conductivity $σ_{yx}$ and transverse thermoelectric conductivity $α_{yx}$ are found experimentally and comparable in size to the values estimated from first-principles calculation. Our experiment further reveals that CoMnSb exhibits -T log T critical behavior in $α_{yx}$ (T), deviating from Fermi liquid behavior $α_{yx}$ ~ T over a decade of temperature between 10 and 400 K, similar to ferromagnetic Weyl and nodal-line semimetals. Our theoretical calculation for CoMnSb also predicts the - T log T behavior when the Fermi energy locates near the Weyl nodes in momentum space.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Convert Widespread Paraelectric Perovskite to Ferroelectrics

While nature provides a plethora of perovskite materials, only a few exhibit large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the nonpolar CaTiO 3 (CTO) structure, limiting the scope of their applications. Based on the effective Hamiltonian model as well as first-principles calculations, we propose a general thin-film design method to stabilize the functional BiFeO 3 (BFO)- type structure, which is a common metastable structure in widespread CTO-type perovskite oxides. It is found that the improper antiferroelectricity in CTO-type perovskite and ferroelectricity in BFO-type perovskite have distinct dependences on mechanical and electric boundary conditions, both of which involve oxygen octahedral rotation and tilt. Thus the above difference can be used to stabilize the highly polar BFO-type structure in many CTO-type perovskite materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Observation of spatially resolved Rashba states on the surface of CH 3 NH 3 PbBr 3 single crystals

Hybrid organic-inorganic perovskites (HOIPs) are prime candidates for studying Rashba effects due to the heavy metal and halogen atoms in their crystal structure coupled with predicted inversion symmetry breaking. Nevertheless, observation of the Rashba effect in cubic CH 3 NH 3 PbBr 3 single crystals that possess bulk inversion symmetry is the subject of extensive debate due to the lack of conclusive experiments and theoretical explanations. In this work, we provide experimental evidence that Rashba state in cubic CH 3 NH 3 PbBr 3 single crystals at room temperature occurs exclusively on the crystal surface and depends on specific surface termination that results in local symmetry breaking. We demonstrate this using a suite of spatially resolved and depth-sensitive techniques, including circular photogalvanic effect, inverse spin Hall effect, and multiphoton microscopy, that are supported by first principle calculations. Our work suggests using surface Rashba states in these materials for spintronic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Gravitizing the quantum

We discuss a new approach to the problem of quantum gravity in which the quantum mechanical structures that are traditionally fixed, such as the Fubini–Study metric in the Hilbert space of states, become dynamical and so implement the idea of gravitizing the quantum. In particular, in this formulation of quantum gravity the quantum geometry is still consistent with the principles of unitarity and also captures fundamental aspects of (quantum) gravity, such as topology change. As a result, we address specific ways of testing this new approach to quantum gravity by utilizing multipath interference and optical lattice atomic clocks.

Quantum gravity↗
DOE OSTI2020

Experimental evaluation of shear modulus scaling of dynamic strength at extreme pressures

Recent progress in the development of dynamic strength experimental platforms is allowing for unprecedented insight into the assumptions used to construct constitutive models operating in extreme conditions. In this work, we make a quantitative assessment of how tantalum strength scales with its shear modulus to pressures of hundreds of gigapascals through a cross-platform examination of three dynamic strength experiments. Specifically, we make use of Split–Hopkinson pressure bar and Richtmyer–Meshkov instability experiments to assess the low-pressure strain and strain rate dependence. Concurrent examination of magnetically driven ramp-release experiments up to pressures of 350GPa allows us to examine the pressure dependence. In this work, using a modern description of the shear modulus, validated against both ab initio theory and experimental measurements, we then assess how the experimentally measured pressure dependence scales with shear modulus. Furthermore, we find that the common assumption of scaling strength linearly with the shear modulus is too soft at high pressures and offer discussion as to how descriptions of slip mediated plasticity could result in an alternative scaling that is consistent with the data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗