arXiv subjects

Dániel Nagy

Publications and source records attributed to Dániel Nagy.

13 recordsLinked to original sources

arXiv2026

Mechanical strain induced topological phase changes of monolayer and bilayer ZrTe$_5$

Two-dimensional materials offer exceptional tunability of their properties through strain, electrostatic gating, and related mechanisms. Among these, ZrTe$_5$ stands out as a material in which band topology can be switched via mechanical deformation. In its bulk form, it lies near a topological phase boundary, allowing efficient modulation of its topological state through strain. While extensive studies exist on bulk ZrTe$_5$, the topological phase transitions in monolayer and bilayer forms remain largely unexplored. Here we show that monolayer and bilayer ZrTe$_5$ exhibit distinct strain-induced topological transitions. Mechanical deformation in monolayers can close the topological gap, while bilayers display a richer phase diagram, including topological and trivial insulating phases as well as an intermediate metallic phase. Since thinner van der Waals materials are more amenable to strain tuning, our results identify bilayer ZrTe$_5$ as a candidate for achieving tunable topological phase transitions using moderate (1-2{\%}) strain as a tuning knob.

cond-mat.mtrl-sci↗

arXiv2024

Signature of pressure-induced topological phase transition in ZrTe$_5$

The layered van der Waals material ZrTe$_5$ is known as a candidate topological insulator (TI), however its topological phase and the relation with other properties such as an apparent Dirac semimetallic state is still a subject of debate. We employ a semiclassical multicarrier transport (MCT) model to analyze the magnetotransport of ZrTe$_5$ nanodevices at hydrostatic pressures up to 2 GPa. The temperature dependence of the MCT results between 10 and 300 K is assessed in the context of thermal activation, and we obtain the positions of conduction and valence band edges in the vicinity of the chemical potential. We find evidence of the closing and re-opening of the band gap with increasing pressure, which is consistent with a phase transition from weak to strong TI. This matches expectations from ab initio band structure calculations, as well as previous observations that CVT-grown ZrTe$_5$ is a weak TI in ambient conditions.

cond-mat.mes-hall↗

arXiv2024

Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators

We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF) calculations and experimental results. We compute quadrupole coupling constants for ice VIII and ice IX. We find that the inclusion of the environment is crucial for obtaining results that match the experimental data. The calculations for ice VIII are within the experimental uncertainty for both CASSCF and VQE-SCF for oxygen and lie close to the experimental value for ice IX as well. With the VQE-SCF, which is based on an Adaptive Derivative-Assembled Problem-Tailored (ADAPT) ansatz, we find that the inclusion of the environment and the size of the different basis sets do not directly affect the gate counts. However, by including an explicit environment, the wavefunction and, therefore, the optimization problem becomes more complicated, which usually results in the need to include more operators from the operator pool, thereby increasing the depth of the circuit.

quant-ph↗

arXiv2024

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

In this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (SOPPA) description with a short-range density functional theory (srDFT) description based on the Perdew-Burke-Ernzerhof (PBE) functional. The excitation energies are investigated for 132 singlet states and 71 triplet states across 28 medium sized organic molecules. The results show that overall SOPPA-srPBE always performs better than PBE, and that SOPPA-srPBE performs better than SOPPA for singlet states, but slightly worse than SOPPA for triplet states when CC3 results are the reference values.

physics.chem-ph↗

arXiv2023

Revealing the band structure of ZrTe$_5$ using Multicarrier Transport

The layered material ZrTe$_5$ appears to exhibit several exotic behaviors which resulted in significant interest recently, although the exact properties are still highly debated. Among these we find a Dirac/Weyl semimetallic behavior, nontrivial spin textures revealed by low temperature transport, and a potential weak or strong topological phase. The anomalous behavior of resistivity has been recently elucidated as originating from band shifting in the electronic structure. Our work examines magnetotransport behavior in ZrTe$_5$ samples in the context of multicarrier transport. The results, in conjunction with ab-initio band structure calculations, indicate that many of the transport features of ZrTe$_5$ across the majority of the temperature range can be adequately explained by the semiclassical multicarrier transport model originating from a complex Fermi surface.

cond-mat.mes-hall↗

arXiv2022

Revealing the topological phase diagram of ZrTe$_5$ using the complex strain fields of microbubbles

Topological materials host robust properties, unaffected by microscopic perturbations, owing to the global topological properties of the bulk electron system. Materials in which the topological invariant can be changed by easily tuning external parameters are especially sought after. Zirconium pentatelluride (ZrTe$_5$) is one of a few experimentally available materials that reside close to the boundary of a topological phase transition, allowing the switching of its invariant by mechanical strain. Here, we unambiguously identify a topological insulator - metal transition as a function of strain, by a combination of ab initio calculations and direct measurements of the local charge density. Our model quantitatively describes the response to complex strain patterns found in bubbles of few layer ZrTe$_5$ without fitting parameters, reproducing the mechanical deformation dependent closing of the band gap observed using scanning tunneling microscopy. We calculate the topological phase diagram of ZrTe$_5$ and identify the phase at equilibrium, enabling the design of device architectures which exploit the unique topological switching characteristics of the system.

cond-mat.mtrl-sci↗

arXiv2021

Containments in families with forbidden subposets

We consider the problem of determining the maximum number of pairs $F\subseteq F'$ in a family $\mathcal{F}\subseteq 2^{[n]}$ that avoids certain posets $P$ of height 2. We show that for any such $P$ the number of pairs is $O(n\binom{n}{\lfloor n/2\rfloor})$ and we find the exact value for the butterfly poset and the $N$ poset. Also, we determine the asymptotics of the maximum number of pairs in containment for some posets of which the Hasse diagram is a path.

math.CO↗

arXiv2021

Photonic Quantum Policy Learning in OpenAI Gym

In recent years, near-term noisy intermediate scale quantum (NISQ) computing devices have become available. One of the most promising application areas to leverage such NISQ quantum computer prototypes is quantum machine learning. While quantum neural networks are widely studied for supervised learning, quantum reinforcement learning is still just an emerging field of this area. To solve a classical continuous control problem, we use a continuous-variable quantum machine learning approach. We introduce proximal policy optimization for photonic variational quantum agents and also study the effect of the data re-uploading. We present performance assessment via empirical study using Strawberry Fields, a photonic simulator Fock backend and a hybrid training framework connected to an OpenAI Gym environment and TensorFlow. For the restricted CartPole problem, the two variations of the photonic policy learning achieve comparable performance levels and a faster convergence than the baseline classical neural network of same number of trainable parameters.

quant-ph↗

arXiv2020

Solving large number of non-stiff, low-dimensional ordinary differential equation systems on GPUs and CPUs: performance comparisons of MPGOS, ODEINT and DifferentialEquations.jl

In this paper, the performance characteristics of different solution techniques and program packages to solve a large number of independent ordinary differential equation systems is examined. The employed hardware are an Intel Core i7-4820K CPU with 30.4 GFLOPS peak double-precision performance per cores and an Nvidia GeForce Titan Black GPU that has a total of 1707 GFLOPS peak double-precision performance. The tested systems (Lorenz equation, Keller--Miksis equation and a pressure relief valve model) are non-stiff and have low dimension. Thus, the performance of the codes are not limited by memory bandwidth, and Runge--Kutta type solvers are efficient and suitable choices. The tested program packages are MPGOS written in C++ and specialised only for GPUs; ODEINT implemented in C++, which supports execution on both CPUs and GPUs; finally, DifferentialEquations.jl written in Julia that also supports execution on both CPUs and GPUs. Using GPUs, the program package MPGOS is superior. For CPU computations, the ODEINT program package has the best performance.

cs.DC↗

arXiv2020

Rainbow Ramsey problems for the Boolean lattice

We address the following rainbow Ramsey problem: For posets $P,Q$ what is the smallest number $n$ such that any coloring of the elements of the Boolean lattice $B_n$ either admits a monochromatic copy of $P$ or a rainbow copy of $Q$. We consider both weak and strong (non-induced and induced) versions of this problem. We also investigate related problems on (partial) $k$-colorings of $B_n$ that do not admit rainbow antichains of size $k$.

math.CO↗

arXiv2020

Supersaturation, counting, and randomness in forbidden subposet problems

In the area of forbidden subposet problems we look for the largest possible size $La(n,P)$ of a family $\mathcal{F}\subseteq 2^{[n]}$ that does not contain a forbidden inclusion pattern described by $P$. The main conjecture of the area states that for any finite poset $P$ there exists an integer $e(P)$ such that $La(n,P)=(e(P)+o(1))\binom{n}{\lfloor n/2\rfloor}$. In this paper, we formulate three strengthenings of this conjecture and prove them for some specific classes of posets. (The parameters $x(P)$ and $d(P)$ are defined in the paper.) $\bullet$ For any finite connected poset $P$ and $\varepsilon>0$, there exists $δ>0$ and an integer $x(P)$ such that for any $n$ large enough, and $\mathcal{F}\subseteq 2^{[n]}$ of size $(e(P)+\varepsilon)\binom{n}{\lfloor n/2\rfloor}$, $\mathcal{F}$ contains at least $δn^{x(P)}\binom{n}{\lfloor n/2\rfloor}$ copies of $P$. $\bullet$ The number of $P$-free families in $2^{[n]}$ is $2^{(e(P)+o(1))\binom{n}{\lfloor n/2\rfloor}}$. $\bullet$ For any finite poset $P$, there exists a positive rational $d(P)$ such that if $p=ω(n^{-d(P)})$, then the size of the largest $P$-free family in $\mathcal{P}(n,p)$ is $(e(P)+o(1))p\binom{n}{\lfloor n/2\rfloor}$ with high probability.

math.CO↗

arXiv2019

Stability results on vertex Turán problems in Kneser graphs

The vertex set of the Kneser graph $K(n,k)$ is $V = \binom{[n]}{k}$ and two vertices are adjacent if the corresponding sets are disjoint. For any graph $F$, the largest size of a vertex set $U \subseteq V$ such that $K(n,k)[U]$ is $F$-free, was recently determined by Alishahi and Taherkhani, whenever $n$ is large enough compared to $k$ and $F$. In this paper, we determine the second largest size of a vertex set $W \subseteq V$ such that $K(n,k)[W]$ is $F$-free, in the case when $F$ is an even cycle or a complete multi-partite graph. In the latter case, we actually give a more general theorem depending on the chromatic number of $F$. These results generalize the celebrated Erd\H os-Ko-Rado theorem and Hilton-Milner theorem.

math.CO↗

arXiv2018

HIJING++, a Heavy Ion Jet INteraction Generator for the High-luminosity Era of the LHC and Beyond

HIJING++ (Heavy Ion Jet INteraction Generator) is the successor of the widely used original HIJING, developed almost three decades ago. While the old versions (1.x and 2.x) were written in FORTRAN, HIJING++ was completely rewritten in C++. During the development we keep in mind the requirements of the high-energy heavy-ion community: the new Monte Carlo software have a well designed modular framework, therefore any future modifications are much easier to implement. It contains all the physical models that were also present in it's predecessor, but utilizing modern C++ features it also includes native thread based parallelism, an easy-to-use analysis interface and a modular plugin system, which makes room for possible future improvements. In this paper we summarize the results of our performance tests measured on 2 widely used architectures.

physics.comp-ph↗