DFT-inspired methods for quantum thermodynamics

Herrera, Marcela; Serra, R. M.; D’Amico, Irene

doi:10.1038/s41598-017-04478-y

Cited by 21 publications

(34 citation statements)

References 76 publications

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“…For small chains, the Hubbard model is numerically exactly solvable, yet still displays non-trivial behaviours, including, for repulsive interactions, the precursor to the metal-Mott insulator phase transition. Hence it is often the system of choice for exploring approximations to interacting quantum systems [16,17,28,29]. For a fermionic system of N sites, the Hamiltonian of arXiv:1905.00318v1 [quant-ph] 1 May 2019…”

Section: A Hubbard Modelmentioning

confidence: 99%

“…with Z 0(f ) the partition function at the beginning (end) of the dynamics, Z 0(f ) = Tr exp −βĤ 0(f ) . This thermodynamic entropy can be considered a measure of the degree of irreversibility of the system dynamics: in fact it captures an uncompensated heat which would need to be dispersed to the environment for the system to return to thermodynamic equilibrium at the end of the driven process [16,30].…”

Section: B Average Quantum Work and Entropy Variationmentioning

confidence: 99%

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Many-body effects on the thermodynamics of closed quantum systems

Skelt¹,

Zawadzki²,

D’Amico³

2019

J. Phys. A: Math. Theor.

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Thermodynamics of quantum systems out-of-equilibrium is very important for the progress of quantum technologies, however, the effects of many body interactions and their interplay with temperature, different drives and dynamical regimes is still largely unknown. Here we present a systematic study of these interplays: we consider a variety of interaction (from non-interacting to strongly correlated) and dynamical (from sudden quench to quasi-adiabatic) regimes, and draw some general conclusions in relation to work extraction and entropy production. As treatment of many-body interacting systems is highly challenging, we introduce a simple approximation which includes, for the average quantum work, many-body interactions only via the initial state, while the dynamics is fully non-interacting. We demonstrate that this simple approximation is surprisingly good for estimating both the average quantum work and the related entropy variation, even when many-body correlations are significant.

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Section: A Hubbard Modelmentioning

confidence: 99%

Section: B Average Quantum Work and Entropy Variationmentioning

confidence: 99%

Many-body effects on the thermodynamics of closed quantum systems

Skelt¹,

Zawadzki²,

D’Amico³

2019

J. Phys. A: Math. Theor.

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“…In the last decades, we have witnessed remarkable progress in Density Functional Theory (DFT) with the development of various tools to study many-body quantum systems [1][2][3][4][5]. In particular, time dependent DFT (TD-DFT) [6] allowed to go beyond ground-states and opened a new path [7][8][9] in the ab initio formulation for electronic transport [10][11][12], electronic excitations [9], and calculations of thermodynamical properties of solid state systems [13,14]. Currently, with the urge to describe accurately realistic devices for quantum technologies, theoretical and computational physicists have been devoting great efforts to improve the treatment of outof-equilibrium systems [12,15].…”

Section: Introductionmentioning

confidence: 99%

“…In particular, a method to calculate quantum thermodynamic properties of interacting systems subject to driving fields was presented recently in Ref. [14], where it was applied to the calculation of the average quantum work in a Hubbard dimer driven by a time-dependent external potential. Such method uses an approximated framework based on tools from DFT, where the many-body problem dynamics is mapped onto the non-interacting dynamics of Kohn-Sham Hamiltonians.…”

Section: Introductionmentioning

confidence: 99%

“…Such method uses an approximated framework based on tools from DFT, where the many-body problem dynamics is mapped onto the non-interacting dynamics of Kohn-Sham Hamiltonians. As it is shown in [14], DFT can offer a reliable approach for estimating thermodynamical properties in out-of-equilibrium systems: this method provides good accuracy when a suitable approximation for the so-called exchange-correlation potential is used.…”

Section: Introductionmentioning

confidence: 99%

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Melting a Hubbard dimer: benchmarks of ‘ALDA’ for quantum thermodynamics

Herrera¹,

Zawadzki²,

D’Amico³

2018

Eur. Phys. J. B

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The competition between evolution time, interaction strength, and temperature challenges our understanding of many-body quantum systems out-of-equilibrium. Here we consider a benchmark system, the Hubbard dimer, which allows us to explore all the relevant regimes and calculate exactly the related average quantum work. At difference with previous studies, we focus on the effect of increasing temperature, and show how this can turn competition between many-body interactions and driving field into synergy. We then turn to use recently proposed protocols inspired by density functional theory to explore if these effects could be reproduced by using simple approximations. We find that, up to and including intermediate temperatures, a method which borrows from ground-state adiabatic local density approximation improves dramatically the estimate for the average quantum work, including, in the adiabatic regime, when correlations are strong. However at high temperature and at least when based on the pseudo-LDA, this method fails to capture the counterintuitive qualitative dependence of the quantum work with interaction strength, albeit getting the quantitative estimates relatively close to the exact results. I.arXiv:1803.06724v1 [quant-ph]

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Bistability of an iron‐cobalt binuclear complex

Sabzyan

Shirani

2018

Int J of Quantum Chemistry

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Bistability of the four cis/trans isomers of the proposed iron-cobalt binuclear complex [(CO) 2 (benzoate-)Fe II/III (-terephthalate-)Co III/II (-benzoate)(CO) 2 ] 1+ , arising from the Fe II/III $ Co III/II intramolecular charge transfer (IMCT) is investigated computationally at (TD)DFT-B3LYP/ LanL2DZ level of theory. Energies, geometries, atomic charges, and the UV-Vis spectra are considered in this investigation. Results approve IMCT bistability of all cis/trans isomers by locating two stable states with distinctly different structures and charge distributions (Fe II -Co III and Fe III -Co II oxidation states). Also, well-defined first-order saddle points between these two IMCT states are found and characterized using QST2/QST3 method. Based on the analysis of the calculated charge distributions and the 0.35-1.66 eV activation (barrier) energies of the Fe II -Co III $ Fe III -Co II IMCT reactions, it can be predicted that electric field or NIR radiation may be used to switch between the two IMCT states of this bistable binuclear complex. It is also found that the cis/trans isomerization has significant effects on the energetics of this IMCT reaction, and that the trans-Fe II/III -trans-Co III/II isomer is the best candidate for prospective switching application due to having the least energy dissipation and the largest charge transfer. K E Y W O R D S B3LYP, bistability, intramolecular charge transfer, iron-cobalt binuclear complex, LanL2DZ, molecular switch, TD-DFT

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DFT-inspired methods for quantum thermodynamics

Cited by 21 publications

References 76 publications

Many-body effects on the thermodynamics of closed quantum systems

Many-body effects on the thermodynamics of closed quantum systems

Melting a Hubbard dimer: benchmarks of ‘ALDA’ for quantum thermodynamics

Bistability of an iron‐cobalt binuclear complex

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