اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدQuantum Stress: Density Functional Theory Formulation and Physical Manifestation
88
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
The concept of quantum stress (QS) is introduced and formulated within density functional theory (DFT), to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QS (sigma^Q) is derived in relation to deformation potential of electronic states ({Xi}) and variation of electron density ({Delta}n), sigma^Q = {Xi}{Delta}n, as a quantum analog of classical Hooks law. Two distinct QS manifestations are demonstrated quantitatively by DFT calculations: (1) in the form of bulk stress induced by charge carriers; and (2) in the form of surface stress induced by quantum confinement. Implications of QS in some physical phenomena are discussed to underlie its importance.
قيم البحث
اقرأ أيضاً
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation theory. By formulating the energy functional in reduced coordinates,
we show that the strain perturbation enters only through metric tensors, and can be treated in a manner exactly paralleling the treatment of other perturbations. We present an analysis of the strain perturbation of the plane-wave pseudopotential functional, including the internal strain terms necessary to treat the atomic-relaxation contributions. Procedures for computationally verifying these expressions by comparison with numerical derivatives of ground-state calculations are described and illustrated.
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive computational co
st. Nevertheless, because of the non-locality of the exchange-correlation hole outside a metal surface, it was always considered inappropriate to describe the correct surface asymptotics. Here, we derive, within the semilocal density functional theory formalism, an exact condition for the image-like surface asymptotics of both the exchange-correlation energy per particle and potential. We show that this condition can be easily incorporated into a practical computational tool, at the simple meta-generalized-gradient approximation level of theory. Using this tool, we also show that the Airy-gas model exhibits asymptotic properties that are closely related to the ones at metal surfaces. This result highlights the relevance of the linear effective potential model to the metal surface asymptotics.
This paper establishes the applicability of density functional theory methods to quantum computing systems. We show that ground-state and time-dependent density functional theory can be applied to quantum computing systems by proving the Hohenberg-Ko
hn and Runge-Gross theorems for a fermionic representation of an N qubit system. As a first demonstration of this approach, time-dependent density functional theory is used to determine the minimum energy gap Delta(N) arising when the quantum adiabatic evolution algorithm is used to solve instances of the NP-Complete problem MAXCUT. It is known that the computational efficiency of this algorithm is largely determined by the large-N scaling behavior of Delta(N), and so determining this behavior is of fundamental significance. As density functional theory has been used to study quantum systems with N ~ 1000 interacting degrees of freedom, the approach introduced in this paper raises the realistic prospect of evaluating the gap Delta(N) for systems with N ~ 1000 qubits. Although the calculation of Delta(N) serves to illustrate how density functional theory methods can be applied to problems in quantum computing, the approach has a much broader range and shows promise as a means for determining the properties of very large quantum computing systems.
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is induced by el
ectron-interaction alone. Nearest-neighbour level-spacing statistics are in principle exactly and directly accessible from TDDFT. We discuss how the TDDFT linear response procedure can reveal the mechanism of chaos induced by electron-interaction alone. A simple model of a two-electron quantum dot highlights the necessity to go beyond the adiabatic approximation in TDDFT.
The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical approaches for th
e modeling of photochemical reactions. However, even though TDDFT is formally exact, practical calculations involve the use of approximate functionals, in particular the TDDFT adiabatic approximation, whose use in photochemical applications must be further validated. Here, we investigate the prototypical case of the symmetric CC ring opening of oxirane. We demonstrate by direct comparison with the results of high-quality quantum Monte Carlo calculations that, far from being an approximation on TDDFT, the Tamm-Dancoff approximation (TDA) is a practical necessity for avoiding triplet instabilities and singlet near instabilities, thus helping maintain energetically reasonable excited-state potential energy surfaces during bond breaking. Other difficulties one would encounter in modeling oxirane photodynamics are pointed out but none of these is likely to prevent a qualitatively correct TDDFT/TDA description of photochemistry in this prototypical molecule.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
