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Items: 1 to 50 of 84

1.

Direct evaluation of the isotope effect within the framework of density functional theory for superconductors.

Lüders M, Cudazzo P, Profeta G, Continenza A, Massidda S, Sanna A, Gross EKU.

J Phys Condens Matter. 2019 May 9;31(33):334001. doi: 10.1088/1361-648X/ab20b0. [Epub ahead of print]

PMID:
31071706
2.

Competing Spin Transfer and Dissipation at Co/Cu(001) Interfaces on Femtosecond Timescales.

Chen J, Bovensiepen U, Eschenlohr A, Müller T, Elliott P, Gross EKU, Dewhurst JK, Sharma S.

Phys Rev Lett. 2019 Feb 15;122(6):067202. doi: 10.1103/PhysRevLett.122.067202.

PMID:
30822073
3.

Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials.

Requist R, Gross EKU.

J Phys Chem Lett. 2018 Dec 20;9(24):7045-7051. doi: 10.1021/acs.jpclett.8b03028. Epub 2018 Dec 5.

PMID:
30501191
4.

Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide.

Moreno M, Zacarias A, Velasquez L, Gonzalez G, Alegría-Arcos M, Gonzalez-Nilo F, Gross EKU.

Data Brief. 2018 Aug 29;20:2054-2064. doi: 10.1016/j.dib.2018.08.114. eCollection 2018 Oct.

5.

IR and NMR spectroscopic correlation of enterobactin by DFT.

Moreno M, Zacarias A, Porzel A, Velasquez L, Gonzalez G, Alegría-Arcos M, Gonzalez-Nilo F, Gross EKU.

Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jun 5;198:264-277. doi: 10.1016/j.saa.2018.02.060. Epub 2018 Mar 2.

6.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

Li C, Requist R, Gross EKU.

J Chem Phys. 2018 Feb 28;148(8):084110. doi: 10.1063/1.5011663.

PMID:
29495788
7.

Laser-Induced Intersite Spin Transfer.

Dewhurst JK, Elliott P, Shallcross S, Gross EKU, Sharma S.

Nano Lett. 2018 Mar 14;18(3):1842-1848. doi: 10.1021/acs.nanolett.7b05118. Epub 2018 Feb 14.

8.

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

Sharma S, Gross EKU, Sanna A, Dewhurst JK.

J Chem Theory Comput. 2018 Mar 13;14(3):1247-1253. doi: 10.1021/acs.jctc.7b01049. Epub 2018 Feb 15.

9.

How Interatomic Steps in the Exact Kohn-Sham Potential Relate to Derivative Discontinuities of the Energy.

Hodgson MJP, Kraisler E, Schild A, Gross EKU.

J Phys Chem Lett. 2017 Dec 21;8(24):5974-5980. doi: 10.1021/acs.jpclett.7b02615. Epub 2017 Dec 1.

PMID:
29179553
10.

Spin Flips versus Spin Transport in Nonthermal Electrons Excited by Ultrashort Optical Pulses in Transition Metals.

Shokeen V, Sanchez Piaia M, Bigot JY, Müller T, Elliott P, Dewhurst JK, Sharma S, Gross EKU.

Phys Rev Lett. 2017 Sep 8;119(10):107203. doi: 10.1103/PhysRevLett.119.107203. Epub 2017 Sep 8.

PMID:
28949167
11.

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence.

Min SK, Agostini F, Tavernelli I, Gross EKU.

J Phys Chem Lett. 2017 Jul 6;8(13):3048-3055. doi: 10.1021/acs.jpclett.7b01249. Epub 2017 Jun 19.

PMID:
28618782
12.

Exact Single-Electron Approach to the Dynamics of Molecules in Strong Laser Fields.

Schild A, Gross EKU.

Phys Rev Lett. 2017 Apr 21;118(16):163202. doi: 10.1103/PhysRevLett.118.163202. Epub 2017 Apr 17.

PMID:
28474937
13.

Ultrafast demagnetization in bulk versus thin films: an ab initio study.

Krieger K, Elliott P, Müller T, Singh N, Dewhurst JK, Gross EKU, Sharma S.

J Phys Condens Matter. 2017 Jun 7;29(22):224001. doi: 10.1088/1361-648X/aa66f2. Epub 2017 Apr 25.

PMID:
28441143
14.

Understanding band gaps of solids in generalized Kohn-Sham theory.

Perdew JP, Yang W, Burke K, Yang Z, Gross EK, Scheffler M, Scuseria GE, Henderson TM, Zhang IY, Ruzsinszky A, Peng H, Sun J, Trushin E, Görling A.

Proc Natl Acad Sci U S A. 2017 Mar 14;114(11):2801-2806. doi: 10.1073/pnas.1621352114. Epub 2017 Mar 6.

15.

Electron-nuclear wave-packet dynamics through a conical intersection.

Hader K, Albert J, Gross EK, Engel V.

J Chem Phys. 2017 Feb 21;146(7):074304. doi: 10.1063/1.4975811.

PMID:
28228022
16.

Reversible Formation of 2D Electron Gas at the LaFeO3 /SrTiO3 Interface via Control of Oxygen Vacancies.

Xu P, Han W, Rice PM, Jeong J, Samant MG, Mohseni K, Meyerheim HL, Ostanin S, Maznichenko IV, Mertig I, Gross EK, Ernst A, Parkin SS.

Adv Mater. 2017 Mar;29(10). doi: 10.1002/adma.201604447. Epub 2017 Jan 16.

PMID:
28092134
17.

Ultrafast laser induced local magnetization dynamics in Heusler compounds.

Elliott P, Müller T, Dewhurst JK, Sharma S, Gross EK.

Sci Rep. 2016 Dec 14;6:38911. doi: 10.1038/srep38911.

18.

Exact Factorization-Based Density Functional Theory of Electrons and Nuclei.

Requist R, Gross EK.

Phys Rev Lett. 2016 Nov 4;117(19):193001. Epub 2016 Nov 4.

PMID:
27858424
19.

Comment on "Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme".

Sharma S, Dewhurst JK, Sanna A, Gross EK.

Phys Rev Lett. 2016 Oct 7;117(15):159701. Epub 2016 Oct 7. No abstract available.

PMID:
27768329
20.

An exact factorization perspective on quantum interferences in nonadiabatic dynamics.

Curchod BF, Agostini F, Gross EK.

J Chem Phys. 2016 Jul 21;145(3):034103. doi: 10.1063/1.4958637.

PMID:
27448870
21.

Swift thermal steering of domain walls in ferromagnetic MnBi stripes.

Sukhov A, Chotorlishvili L, Ernst A, Zubizarreta X, Ostanin S, Mertig I, Gross EK, Berakdar J.

Sci Rep. 2016 Apr 14;6:24411. doi: 10.1038/srep24411.

22.

Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods.

Agostini F, Min SK, Abedi A, Gross EK.

J Chem Theory Comput. 2016 May 10;12(5):2127-43. doi: 10.1021/acs.jctc.5b01180. Epub 2016 Apr 19.

PMID:
27030209
23.

Reproducibility in density functional theory calculations of solids.

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.

Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

PMID:
27013736
24.

Laser-induced demagnetization at ultrashort time scales: predictions of TDDFT.

Krieger K, Dewhurst JK, Elliott P, Sharma S, Gross EK.

J Chem Theory Comput. 2015 Oct 13;11(10):4870-4. doi: 10.1021/acs.jctc.5b00621.

PMID:
26889518
25.

Electronic Flux Density beyond the Born-Oppenheimer Approximation.

Schild A, Agostini F, Gross EK.

J Phys Chem A. 2016 May 19;120(19):3316-25. doi: 10.1021/acs.jpca.5b12657. Epub 2016 Feb 23.

PMID:
26878256
26.

Excitons in Organics Using Time-Dependent Density Functional Theory: PPV, Pentacene, and Picene.

Sharma S, Dewhurst JK, Shallcross S, Madjarova GK, Gross EK.

J Chem Theory Comput. 2015 Apr 14;11(4):1710-4. doi: 10.1021/acs.jctc.5b00133. Epub 2015 Mar 24.

PMID:
26574381
27.

Spectrum for nonmagnetic mott insulators from power functional within reduced density matrix functional theory.

Shinohara Y, Sharma S, Shallcross S, Lathiotakis NN, Gross EK.

J Chem Theory Comput. 2015 Oct 13;11(10):4895-9. doi: 10.1021/acs.jctc.5b00661. Epub 2015 Oct 5.

PMID:
26574277
28.

Laser-induced electron localization in H₂⁺: mixed quantum-classical dynamics based on the exact time-dependent potential energy surface.

Suzuki Y, Abedi A, Maitra NT, Gross EK.

Phys Chem Chem Phys. 2015 Nov 21;17(43):29271-80. doi: 10.1039/c5cp03418c.

PMID:
26467353
29.

First-Principles Calculation of the Real-Space Order Parameter and Condensation Energy Density in Phonon-Mediated Superconductors.

Linscheid A, Sanna A, Floris A, Gross EK.

Phys Rev Lett. 2015 Aug 28;115(9):097002. Epub 2015 Aug 28.

PMID:
26371675
30.

Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes.

Min SK, Agostini F, Gross EK.

Phys Rev Lett. 2015 Aug 14;115(7):073001. Epub 2015 Aug 10.

PMID:
26317716
31.

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function.

Scherrer A, Agostini F, Sebastiani D, Gross EK, Vuilleumier R.

J Chem Phys. 2015 Aug 21;143(7):074106. doi: 10.1063/1.4928578.

PMID:
26298114
32.

The exact forces on classical nuclei in non-adiabatic charge transfer.

Agostini F, Abedi A, Suzuki Y, Min SK, Maitra NT, Gross EK.

J Chem Phys. 2015 Feb 28;142(8):084303. doi: 10.1063/1.4908133.

PMID:
25725727
33.

Local measurement of the Eliashberg function of Pb islands: enhancement of electron-phonon coupling by quantum well states.

Schackert M, Märkl T, Jandke J, Hölzer M, Ostanin S, Gross EK, Ernst A, Wulfhekel W.

Phys Rev Lett. 2015 Jan 30;114(4):047002. Epub 2015 Jan 29.

PMID:
25679904
34.

Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation?

Min SK, Abedi A, Kim KS, Gross EK.

Phys Rev Lett. 2014 Dec 31;113(26):263004. Epub 2014 Dec 30.

PMID:
25615322
35.

Classical nuclear motion coupled to electronic non-adiabatic transitions.

Agostini F, Abedi A, Gross EK.

J Chem Phys. 2014 Dec 7;141(21):214101. doi: 10.1063/1.4902225.

PMID:
25481123
36.

Optical response of extended systems using time-dependent density functional theory.

Sharma S, Dewhurst JK, Gross EK.

Top Curr Chem. 2014;347:235-57. doi: 10.1007/128_2014_529.

PMID:
24647840
37.

Electronic non-adiabatic states: towards a density functional theory beyond the Born-Oppenheimer approximation.

Gidopoulos NI, Gross EK.

Philos Trans A Math Phys Eng Sci. 2014 Feb 10;372(2011):20130059. doi: 10.1098/rsta.2013.0059. Print 2014 Mar 13.

38.

Transverse spin-gradient functional for noncollinear spin-density-functional theory.

Eich FG, Gross EK.

Phys Rev Lett. 2013 Oct 11;111(15):156401. Epub 2013 Oct 8.

PMID:
24160615
39.

Response to "Comment on 'Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction"' [J. Chem. Phys. 139, 087101 (2013)].

Abedi A, Maitra NT, Gross EK.

J Chem Phys. 2013 Aug 28;139(8):087102. doi: 10.1063/1.4818523. No abstract available.

PMID:
24007042
40.

Dynamical steps that bridge piecewise adiabatic shapes in the exact time-dependent potential energy surface.

Abedi A, Agostini F, Suzuki Y, Gross EK.

Phys Rev Lett. 2013 Jun 28;110(26):263001. Epub 2013 Jun 26.

PMID:
23848868
41.

Spectral density and metal-insulator phase transition in Mott insulators within reduced density matrix functional theory.

Sharma S, Dewhurst JK, Shallcross S, Gross EK.

Phys Rev Lett. 2013 Mar 15;110(11):116403. Epub 2013 Mar 12.

PMID:
25166559
42.

Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction.

Abedi A, Maitra NT, Gross EK.

J Chem Phys. 2012 Dec 14;137(22):22A530. doi: 10.1063/1.4745836.

PMID:
23249067
43.
44.

Effect of discontinuities in Kohn-Sham-based chemical reactivity theory.

Hellgren M, Gross EK.

J Chem Phys. 2012 Mar 21;136(11):114102. doi: 10.1063/1.3694103.

PMID:
22443744
45.

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation.

Hellgren M, Rohr DR, Gross EK.

J Chem Phys. 2012 Jan 21;136(3):034106. doi: 10.1063/1.3676174.

PMID:
22280743
46.

Bootstrap approximation for the exchange-correlation kernel of time-dependent density-functional theory.

Sharma S, Dewhurst JK, Sanna A, Gross EK.

Phys Rev Lett. 2011 Oct 28;107(18):186401. Epub 2011 Oct 25.

PMID:
22107651
47.

Exact conditions in finite-temperature density-functional theory.

Pittalis S, Proetto CR, Floris A, Sanna A, Bersier C, Burke K, Gross EK.

Phys Rev Lett. 2011 Oct 14;107(16):163001. Epub 2011 Oct 12.

PMID:
22107376
48.

Electronic structure via potential functional approximations.

Cangi A, Lee D, Elliott P, Burke K, Gross EK.

Phys Rev Lett. 2011 Jun 10;106(23):236404. Epub 2011 Jun 10.

PMID:
21770528
49.

Exact factorization of the time-dependent electron-nuclear wave function.

Abedi A, Maitra NT, Gross EK.

Phys Rev Lett. 2010 Sep 17;105(12):123002. Epub 2010 Sep 15.

PMID:
20867633
50.

Dynamical Coulomb blockade and the derivative discontinuity of time-dependent density functional theory.

Kurth S, Stefanucci G, Khosravi E, Verdozzi C, Gross EK.

Phys Rev Lett. 2010 Jun 11;104(23):236801. Epub 2010 Jun 7.

PMID:
20867260

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