اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدMany-Electron Trial Wave Functions for Inhomogeneous Solids
134
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Quantum Monte Carlo simulations of interacting electrons in solids often use Slater-Jastrow trial wave functions with Jastrow factors containing one- and two-body terms. In uniform systems the long-range behavior of the two-body term may be deduced from the random-phase approximation (RPA) of Bohm and Pines. Here we generalize the RPA to nonuniform systems. This gives the long-range behavior of the inhomogeneous two-body correlation term and provides an accurate analytic expression for the one-body term. It also explains why Slater-Jastrow trial wave functions incorporating determinants of Hartree-Fock or density-functional orbitals are close to optimal even in the presence of an RPA Jastrow factor. After adjusting the inhomogeneous RPA Jastrow factor to incorporate the known short-range behavior, we test it using variational Monte Carlo calculations. We find that the most important aspect of the two-body term is the short-range behavior due to electron-electron scattering, although the long-range behavior described by the RPA should become more important at high densities.
قيم البحث
اقرأ أيضاً
The dynamical exchange-correlation kernel $f_{xc}$ of a non-uniform electron gas is an essential input for the time-dependent density functional theory of electronic systems. The long-wavelength behavior of this kernel is known to be of the form $f_{
xc}= alpha/q^2$ where $q$ is the wave vector and $alpha$ is a frequency-dependent coefficient. We show that in the limit of weak non-uniformity the coefficient $alpha$ has a simple and exact expression in terms of the ground-state density and the frequency-dependent kernel of a {it uniform} electron gas at the average density. We present an approximate evaluation of this expression for Si and discuss its implications for the theory of excitonic effects.
Quantum Monte Carlo simulations of interacting electrons in solids often use Slater-Jastrow trial wave functions. The Jastrow function takes into account correlations between pairs of electrons. In simulations of solids, it is common to use a Jastrow
function which is both homogeneous and isotropic. The use of a homogeneous and isotropic Jastrow factor is questionable in applications to systems with strong density inhomogeneities, such as surfaces and multilayers. By generalizing the original derivation of the RPA Jastrow factor for the homogeneous electron gas [Gaskell] to inhomogeneous systems we derive an scheme for generating inhomogeneous and anisotropic Jastrow factors for use in nonuniform systems, from the non-interacting static structure factor and density of the system. We discuss aspects of our scheme and illustrate it with a first application to an inhomogeneous electron gas.
The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms benefits greatly from compact variational trial wave functions that accurately reproduce ground state properties of a system. We investigate the possibility of using multi-
Slater-Jastrow trial wave functions with non-orthogonal determinants by optimizing identical single particle orbitals independently in separate determinants. As a test case, we compute variational and fixed-node diffusion Monte Carlo (FN-DMC) energies of a C$_2$ molecule. For a given multi-determinant expansion, we find that this non-orthogonal orbital optimization results in a consistent improvement in the variational energy and the FN-DMC energy on the order of a few tenths of an eV. Our calculations indicate that trial wave functions with non-orthogonal determinants can improve computed energies in a QMC calculation when compared to their orthogonal counterparts.
The Allen-Heine-Cardona theory allows us to calculate phonon-induced electron self-energies from first principles without resorting to the adiabatic approximation. However, this theory has not been able to account for the change of the electron wave
function, which is crucial if interband energy differences are comparable to the phonon-induced electron self-energy as in temperature-driven topological transitions. Furthermore, for materials without inversion symmetry, even the existence of such topological transitions cannot be investigated using the Allen-Heine-Cardona theory. Here, we generalize this theory to the renormalization of both the electron energies and wave functions. Our theory can describe both the diagonal and off-diagonal components of the Debye-Waller self-energy in a simple, unified framework. For demonstration, we calculate the electron-phonon coupling contribution to the temperature-dependent band structure and hidden spin polarization of BiTlSe2 across a topological transition. These quantities can be directly measured. Our theory opens a door for studying temperature-induced topological phase transitions in materials both with and without inversion symmetry.
We numerically assess model wave functions for the recently proposed particle-hole-symmetric Pfaffian (`PH-Pfaffian) topological order, a phase consistent with the recently reported thermal Hall conductance [Banerjee et al., Nature 559, 205 (2018)] a
t the ever enigmatic $ u=5/2$ quantum-Hall plateau. We find that the most natural Moore-Read-inspired trial state for the PH-Pfaffian, when projected into the lowest Landau level, exhibits a remarkable numerical similarity on accessible system sizes with the corresponding (compressible) composite Fermi liquid. Consequently, this PH-Pfaffian trial state performs reasonably well energetically in the half-filled lowest Landau level, but is likely not a good starting point for understanding the $ u=5/2$ ground state. Our results suggest that the PH-Pfaffian model wave function either encodes anomalously weak $p$-wave pairing of composite fermions or fails to represent a gapped, incompressible phase altogether.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
