Time-dependent generalized Kohn–Sham theory Roi BaerLeeor Kronik Regular Article 23 July 2018 Article: 170
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables Alessio PetroneDavid B. Williams-YoungXiaosong Li Regular Article 23 July 2018 Article: 169
CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects Basile F. E. CurchodFederica AgostiniIvano Tavernelli Regular Article 23 July 2018 Article: 168
A train of bright and dark-rogue wave solitons in a polariton fluid with inhomogeneous strength interaction Guy Richard Kol Regular Article 16 July 2018 Article: 167
Heat-source transformation thermotics: from boundary-independent conduction to all-directional replication Liujun XuChaoran JiangJiping Huang Regular Article 16 July 2018 Article: 166
Ab initio study of the (2 × 2) phase of barium on graphene Cesare TrescaNikolay I. VerbitskiyGianni Profeta Regular Article 16 July 2018 Article: 165
Effect of the hexagonal warping on the dynamical conductivity of surface states in a topological insulator Qinjun ChenYe YangChao Zhang Regular Article 16 July 2018 Article: 164
Interaction of longitudinal phonons with discrete breather in strained graphene Iman EvazzadeMahmood Rezaee RoknabadiSergey V. Dmitriev Regular Article 16 July 2018 Article: 163
Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer Killian DeurLaurent MazouinEmmanuel Fromager Regular Article 16 July 2018 Article: 162
Dissipative quantum dynamics and optimal control using iterative time ordering: an application to superconducting qubits Daniel BasilewitschLutz MarderChristiane P. Koch Regular Article 11 July 2018 Article: 161
Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density Paola Gori-GiorgiEvert Jan Baerends Regular Article Open access 11 July 2018 Article: 160
On the challenge to improve the density response with unusual gradient approximations Julian GarhammerFabian HofmannStephan Kümmel Regular Article 09 July 2018 Article: 159
Density functional investigation of Kondo behavior, electronic structure and magnetic properties of CeRuPO-nano-layer Maryam NoorafshanZahra Nourbakhsh Regular Article 09 July 2018 Article: 158
Electronic transport in graphene nanoribbons with disorder look at the pseudo-spin polarization: Dirac versus tight-binding model Luis I. A. LópezMichel Mendoza Regular Article 09 July 2018 Article: 157
Landauer’s limit and the physicality of information Neal G. Anderson Regular Article 09 July 2018 Article: 156
Local vertex corrections from exchange-correlation kernels with a discontinuity Maria Hellgren Regular Article 09 July 2018 Article: 155
Geometric symmetry modulated spin polarization of electron transport in graphene-like zigzag FeB2 nanoribbons Jian-Hua LiYan-Dong GuoXin-Yi Mou Regular Article 04 July 2018 Article: 154
Exchange and correlation in finite-temperature TDDFT John J. RehrJoshua J. Kas Regular Article 04 July 2018 Article: 153
Pulse shape and molecular orientation determine the attosecond charge migration in Caffeine Thomas A. NiehausMehdi MezianeHirohiko Kono Regular Article 04 July 2018 Article: 152
Natural orbitals of helium in linearly polarized laser fields Julius RappDieter Bauer Regular Article 04 July 2018 Article: 151
Fixed volume effect on polar properties and phase diagrams of ferroelectric semi-ellipsoidal nanoparticles Eugene A. EliseevVictoria V. KhistAnna N. Morozovska Regular Article 04 July 2018 Article: 150
Assessment of quality and reliability of band structures from exact-exchange-only Kohn–Sham, hybrid, and GW methods Egor TrushinAndreas Görling Regular Article 04 July 2018 Article: 149
Second generation Car-Parrinello MD: application to the h-BN/Rh(111) nanomesh Tiziana MussoSebastiano CaravatiMarcella Iannuzzi Regular Article 04 July 2018 Article: 148
Exact-exchange optimized effective potential and memory effect in time-dependent density functional theory Sheng-Lun LiaoTak-San HoShih-I Chu Regular Article 04 July 2018 Article: 147
Microscopic theory of refractive index applied to metamaterials: effective current response tensor corresponding to standard relation n2 = εeffμeff Giulio A. H. SchoberRonald Starke Regular Article 04 July 2018 Article: 146
Constructing null networks for community detection in complex networks Wen-Kuo CuiKe-Ke ShangXiao-Ke Xu Regular Article 04 July 2018 Article: 145
On symmetric and asymmetric Van der Pol-Duffing oscillators Vinícius WiggersPaulo C. Rech Regular Article 02 July 2018 Article: 144
An exact-factorization perspective on quantum-classical approaches to excited-state dynamics Federica Agostini Regular Article 02 July 2018 Article: 143
Linear response time-dependent density functional theory of the Hubbard dimer Diego J. CarrascalJaime FerrerKieron Burke Regular Article 02 July 2018 Article: 142
When the exact factorization meets conical intersections... Federica AgostiniBasile F. E. Curchod Regular Article Open access 02 July 2018 Article: 141
Ab initio calculations of the mechanical and acoustic properties of Ti2-based Heusler alloys under pressures Yufeng WenXiaoguang YuQingdong Gou Regular Article 02 July 2018 Article: 140
Nuclear quantum effects in electronic (non)adiabatic dynamics Federica AgostiniIvano TavernelliGiovanni Ciccotti Regular Article 02 July 2018 Article: 139
Pentameric PdAu and PdPt nanoparticles on the MgO(1 0 0) surface and their CO and O2 adsorption properties Mikail AslanRoy L. Johnston Regular Article Open access 02 July 2018 Article: 138
Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis Edward A. Pluhar IIICarsten A. Ullrich Regular Article 02 July 2018 Article: 137
How sharply does the Anderson model depict a single-electron transistor? Krissia ZawadzkiLuiz N. Oliveira Regular Article 02 July 2018 Article: 136
Micro electro-mechanical logic device at fundamental energy limit Miquel López-SuárezIgor Neri Regular Article 02 July 2018 Article: 135
